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ANALYTICONDISCOVERY-ZINC04222177

 MMsINC code: MMs00030626
Type: Neutral
Formula: C25H23N3O4S
SMILES:   s1cccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4ccc(OC)cc4)C3)C2=O)cc1
InChI:   InChI=1/C25H23N3O4S/c1-32-18-7-4-15(5-8-18)23(29)26-17-10-11-28-21(14-17)24(30)27-20-9-6-16(13-19(20)25(28)31)22-3-2-12-33-22/h2-9,12-13,17,21H,10-11,14H2,1H3,(H,26,29)(H,27,30)/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.542 g/mol  logS: -6.36811  SlogP: 3.779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556953  Sterimol/B1: 2.17369  Sterimol/B2: 3.77433  Sterimol/B3: 5.0334
  Sterimol/B4: 6.33585  Sterimol/L: 23.2124 
 
 Surface and Volume Properties
  Accessible surface: 722.225  Positive charged surface: 418.994  Negative charged surface: 303.231  Volume: 419.125
  Hydrophobic surface: 590.743  Hydrophilic surface: 131.482
 
 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.