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ENAMINE-ZINC03301822

 MMsINC code: MMs01358998
Type: Neutral
Formula: C19H13Cl2N5OS2
SMILES:   Clc1cc(Cl)cnc1NC(=O)CSc1nnc(n1-c1ccccc1)-c1sccc1
InChI:   InChI=1/C19H13Cl2N5OS2/c20-12-9-14(21)17(22-10-12)23-16(27)11-29-19-25-24-18(15-7-4-8-28-15)26(19)13-5-2-1-3-6-13/h1-10H,11H2,(H,22,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.385 g/mol  logS: -8.15073  SlogP: 5.4284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206929  Sterimol/B1: 2.50426  Sterimol/B2: 3.38937  Sterimol/B3: 3.50776
  Sterimol/B4: 8.70697  Sterimol/L: 20.9932 
 
 Surface and Volume Properties
  Accessible surface: 685.051  Positive charged surface: 311.403  Negative charged surface: 373.647  Volume: 383.125
  Hydrophobic surface: 569.097  Hydrophilic surface: 115.954
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.