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ASINEX-ZINC01350152

 MMsINC code: MMs00242699
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S=C(Nc1ccccc1C(OC)=O)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H26N4O2S/c1-14-11-19-20(12-15(14)2)25-21(24-19)16-7-6-10-27(13-16)23(30)26-18-9-5-4-8-17(18)22(28)29-3/h4-5,8-9,11-12,16H,6-7,10,13H2,1-3H3,(H,24,25)(H,26,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -6.61318  SlogP: 4.54274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649664  Sterimol/B1: 2.12939  Sterimol/B2: 4.44466  Sterimol/B3: 6.10678
  Sterimol/B4: 6.59027  Sterimol/L: 20.2384 
 
 Surface and Volume Properties
  Accessible surface: 721.833  Positive charged surface: 477.641  Negative charged surface: 244.192  Volume: 401.875
  Hydrophobic surface: 601.292  Hydrophilic surface: 120.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.