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PUBCHEM-ZINC03654254

 MMsINC code: MMs03034927
Type: Neutral
Formula: C15H11Cl2N3O3S
SMILES:   Clc1ccc(S(=O)(=O)c2c3cc(Cl)ccc3[nH]c2C(=O)NN)cc1
InChI:   InChI=1/C15H11Cl2N3O3S/c16-8-1-4-10(5-2-8)24(22,23)14-11-7-9(17)3-6-12(11)19-13(14)15(21)20-18/h1-7,19H,18H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.243 g/mol  logS: -5.49288  SlogP: 2.911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133279  Sterimol/B1: 2.93401  Sterimol/B2: 4.27071  Sterimol/B3: 4.29658
  Sterimol/B4: 8.93994  Sterimol/L: 13.9338 
 
 Surface and Volume Properties
  Accessible surface: 558.372  Positive charged surface: 216.286  Negative charged surface: 337.906  Volume: 302.625
  Hydrophobic surface: 380.089  Hydrophilic surface: 178.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.