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ASINEX-ZINC04966433

 MMsINC code: MMs00415187
Type: Neutral
Formula: C20H20ClN3OS
SMILES:   Clc1cc(NC(=O)CN2CCC(CC2)c2sc3c(n2)cccc3)ccc1
InChI:   InChI=1/C20H20ClN3OS/c21-15-4-3-5-16(12-15)22-19(25)13-24-10-8-14(9-11-24)20-23-17-6-1-2-7-18(17)26-20/h1-7,12,14H,8-11,13H2,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.919 g/mol  logS: -4.99239  SlogP: 4.7678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385132  Sterimol/B1: 3.03301  Sterimol/B2: 4.01092  Sterimol/B3: 4.02414
  Sterimol/B4: 5.34639  Sterimol/L: 21.1558 
 
 Surface and Volume Properties
  Accessible surface: 653.08  Positive charged surface: 373.154  Negative charged surface: 279.926  Volume: 354.375
  Hydrophobic surface: 593.21  Hydrophilic surface: 59.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00415188
ASINEX-ZINC04966433