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PUBCHEM-ZINC05763023

 MMsINC code: MMs03376324
Type: Neutral
Formula: C17H13ClN6O2S
SMILES:   Clc1cc(ccc1)CN1NN=C2C1=NC(=NC2=O)C(=O)NCc1sccc1
InChI:   InChI=1/C17H13ClN6O2S/c18-11-4-1-3-10(7-11)9-24-15-13(22-23-24)16(25)21-14(20-15)17(26)19-8-12-5-2-6-27-12/h1-7,23H,8-9H2,(H,19,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.85 g/mol  logS: -5.68626  SlogP: 2.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052018  Sterimol/B1: 2.65413  Sterimol/B2: 4.53381  Sterimol/B3: 4.82995
  Sterimol/B4: 6.60387  Sterimol/L: 18.4556 
 
 Surface and Volume Properties
  Accessible surface: 639.254  Positive charged surface: 293.511  Negative charged surface: 345.743  Volume: 338.5
  Hydrophobic surface: 429.665  Hydrophilic surface: 209.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.