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IBS-ZINC05310242

 MMsINC code: MMs01938096
Type: Neutral
Formula: C17H17ClN4OS
SMILES:   Clc1cc2[nH]c(SCC(=O)Nc3ccc(cc3)C(C)C)nc2nc1
InChI:   InChI=1/C17H17ClN4OS/c1-10(2)11-3-5-13(6-4-11)20-15(23)9-24-17-21-14-7-12(18)8-19-16(14)22-17/h3-8,10H,9H2,1-2H3,(H,20,23)(H,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.869 g/mol  logS: -7.64172  SlogP: 4.4655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182046  Sterimol/B1: 2.49741  Sterimol/B2: 3.2919  Sterimol/B3: 4.23508
  Sterimol/B4: 4.42989  Sterimol/L: 21.93 
 
 Surface and Volume Properties
  Accessible surface: 628.236  Positive charged surface: 358.83  Negative charged surface: 269.406  Volume: 324.375
  Hydrophobic surface: 432.187  Hydrophilic surface: 196.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.