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PUBCHEM-ZINC04663860

 MMsINC code: MMs03149570
Type: Neutral
Formula: C11H9Cl2N3OS
SMILES:   Clc1cc(NC(Sc2nccn2C)=O)ccc1Cl
InChI:   InChI=1/C11H9Cl2N3OS/c1-16-5-4-14-10(16)18-11(17)15-7-2-3-8(12)9(13)6-7/h2-6H,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.185 g/mol  logS: -5.02722  SlogP: 4.4103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186841  Sterimol/B1: 2.52425  Sterimol/B2: 2.57543  Sterimol/B3: 3.28274
  Sterimol/B4: 5.80852  Sterimol/L: 15.6606 
 
 Surface and Volume Properties
  Accessible surface: 496.756  Positive charged surface: 258.068  Negative charged surface: 238.688  Volume: 245.625
  Hydrophobic surface: 421.439  Hydrophilic surface: 75.317
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.