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ENAMINE-ZINC02616576

 MMsINC code: MMs01252781
Type: Neutral
Formula: C15H12Cl2N6OS
SMILES:   Clc1cc(Cl)cnc1NC(=O)CSc1nnnn1-c1cc(ccc1)C
InChI:   InChI=1/C15H12Cl2N6OS/c1-9-3-2-4-11(5-9)23-15(20-21-22-23)25-8-13(24)19-14-12(17)6-10(16)7-18-14/h2-7H,8H2,1H3,(H,18,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.274 g/mol  logS: -5.66852  SlogP: 3.40332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183036  Sterimol/B1: 2.51892  Sterimol/B2: 4.00667  Sterimol/B3: 4.04943
  Sterimol/B4: 6.38005  Sterimol/L: 19.2085 
 
 Surface and Volume Properties
  Accessible surface: 618.268  Positive charged surface: 259.887  Negative charged surface: 324.371  Volume: 323.75
  Hydrophobic surface: 499.562  Hydrophilic surface: 118.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.