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ANALYTICONDISCOVERY-ZINC04222206

 MMsINC code: MMs00030641
Type: Neutral
Formula: C26H24N4O3S
SMILES:   S(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4ccncc4)C3)C2=O)c
c1
InChI:   InChI=1/C26H24N4O3S/c1-34-20-5-2-16(3-6-20)18-4-7-22-21(14-18)26(33)30-13-10-19(15-23(30)25(32)29-22)28-24(31)17-8-11-27-12-9-17/h2-9,11-12,14,19,23H,10,13,15H2,1H3,(H,28,31)(H,29,32)/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.569 g/mol  logS: -6.45844  SlogP: 3.8258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043788  Sterimol/B1: 2.05791  Sterimol/B2: 4.40275  Sterimol/B3: 4.48916
  Sterimol/B4: 8.68434  Sterimol/L: 23.3341 
 
 Surface and Volume Properties
  Accessible surface: 745.191  Positive charged surface: 435.843  Negative charged surface: 298.546  Volume: 435.875
  Hydrophobic surface: 562.666  Hydrophilic surface: 182.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.