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ENAMINE-ZINC06086657

 MMsINC code: MMs01655291
Type: Neutral
Formula: C17H15ClN4OS2
SMILES:   Clc1ccc(nc1)NC(=O)CSc1ncnc2sc3CCCCc3c12
InChI:   InChI=1/C17H15ClN4OS2/c18-10-5-6-13(19-7-10)22-14(23)8-24-16-15-11-3-1-2-4-12(11)25-17(15)21-9-20-16/h5-7,9H,1-4,8H2,(H,19,22,23)

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Potential Energy
Epot(MMFF94)=70.1952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.919 g/mol  logS: -6.75798  SlogP: 4.34924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118503  Sterimol/B1: 2.83683  Sterimol/B2: 3.09753  Sterimol/B3: 4.5391
  Sterimol/B4: 6.68806  Sterimol/L: 18.3624 
 
 Surface and Volume Properties
  Accessible surface: 615.083  Positive charged surface: 375.29  Negative charged surface: 234.685  Volume: 332.625
  Hydrophobic surface: 467.7  Hydrophilic surface: 147.383
 
 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.