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ENAMINE-ZINC06078758

 MMsINC code: MMs01652833
Type: Neutral
Formula: C16H13Cl2N3S2
SMILES:   Clc1cccc(Cl)c1CSc1sc(nn1)NCc1ccccc1
InChI:   InChI=1/C16H13Cl2N3S2/c17-13-7-4-8-14(18)12(13)10-22-16-21-20-15(23-16)19-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.339 g/mol  logS: -7.74707  SlogP: 6.2821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142378  Sterimol/B1: 3.12432  Sterimol/B2: 3.62619  Sterimol/B3: 4.74505
  Sterimol/B4: 4.74604  Sterimol/L: 20.693 
 
 Surface and Volume Properties
  Accessible surface: 623.281  Positive charged surface: 259.081  Negative charged surface: 364.2  Volume: 325.75
  Hydrophobic surface: 519.675  Hydrophilic surface: 103.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.