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CHEMBRIDGE-ZINC04954010

 MMsINC code: MMs00814469
Type: Neutral
Formula: C15H7Cl2NO3S
SMILES:   Clc1cc(Cl)c([N+](=O)[O-])cc1\C=C\1/Sc2c(cccc2)C/1=O
InChI:   InChI=1/C15H7Cl2NO3S/c16-10-7-11(17)12(18(20)21)5-8(10)6-14-15(19)9-3-1-2-4-13(9)22-14/h1-7H/b14-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.197 g/mol  logS: -6.8624  SlogP: 5.2311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0474266  Sterimol/B1: 2.45792  Sterimol/B2: 3.54816  Sterimol/B3: 3.94475
  Sterimol/B4: 6.67684  Sterimol/L: 15.204 
 
 Surface and Volume Properties
  Accessible surface: 513.767  Positive charged surface: 165.911  Negative charged surface: 347.856  Volume: 274.375
  Hydrophobic surface: 380.446  Hydrophilic surface: 133.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.