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ASINEX-ZINC00879777

 MMsINC code: MMs00205373
Type: Neutral
Formula: C23H25N3O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)C1CCCC1)Nc1ccccc1
InChI:   InChI=1/C23H25N3O2S/c1-28-20-12-11-16-13-17(22(27)25-21(16)14-20)15-26(19-9-5-6-10-19)23(29)24-18-7-3-2-4-8-18/h2-4,7-8,11-14,19H,5-6,9-10,15H2,1H3,(H,24,29)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -6.41632  SlogP: 4.6723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950555  Sterimol/B1: 3.20794  Sterimol/B2: 3.31187  Sterimol/B3: 5.06456
  Sterimol/B4: 6.77298  Sterimol/L: 19.1553 
 
 Surface and Volume Properties
  Accessible surface: 638.301  Positive charged surface: 407.599  Negative charged surface: 230.702  Volume: 387.625
  Hydrophobic surface: 522.57  Hydrophilic surface: 115.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.