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ENAMINE-ZINC03352608

 MMsINC code: MMs01390542
Type: Neutral
Formula: C17H16ClN5O2S
SMILES:   Clc1ccc(nc1)NC(=O)CSc1nnc(n1CC=C)-c1ccoc1C
InChI:   InChI=1/C17H16ClN5O2S/c1-3-7-23-16(13-6-8-25-11(13)2)21-22-17(23)26-10-15(24)20-14-5-4-12(18)9-19-14/h3-6,8-9H,1,7,10H2,2H3,(H,19,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.867 g/mol  logS: -6.3783  SlogP: 4.07812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03626  Sterimol/B1: 2.2372  Sterimol/B2: 2.43889  Sterimol/B3: 4.97095
  Sterimol/B4: 7.77279  Sterimol/L: 20.6588 
 
 Surface and Volume Properties
  Accessible surface: 647.626  Positive charged surface: 335.017  Negative charged surface: 312.609  Volume: 344.375
  Hydrophobic surface: 464.125  Hydrophilic surface: 183.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.