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ENAMINE-ZINC03551006

 MMsINC code: MMs01503504
Type: Neutral
Formula: C19H17ClN4OS
SMILES:   Clc1ncc(cc1)C(=O)Nc1sc2c(n1)CCN(C2)Cc1ccccc1
InChI:   InChI=1/C19H17ClN4OS/c20-17-7-6-14(10-21-17)18(25)23-19-22-15-8-9-24(12-16(15)26-19)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.891 g/mol  logS: -4.74271  SlogP: 4.53487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419202  Sterimol/B1: 2.36266  Sterimol/B2: 3.31078  Sterimol/B3: 4.45319
  Sterimol/B4: 6.93908  Sterimol/L: 20.0443 
 
 Surface and Volume Properties
  Accessible surface: 635.299  Positive charged surface: 353.694  Negative charged surface: 281.605  Volume: 343.5
  Hydrophobic surface: 540.96  Hydrophilic surface: 94.339
 
 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


MMs01503505
ENAMINE-ZINC03551006