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PUBCHEM-ZINC00975831

 MMsINC code: MMs02747520
Type: Neutral
Formula: C14H7Cl2NO3S
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)\C=C\1/SC(=O)NC/1=O
InChI:   InChI=1/C14H7Cl2NO3S/c15-7-1-3-9(10(16)5-7)11-4-2-8(20-11)6-12-13(18)17-14(19)21-12/h1-6H,(H,17,18,19)/b12-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.186 g/mol  logS: -6.70599  SlogP: 4.5773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413064  Sterimol/B1: 2.23158  Sterimol/B2: 3.56305  Sterimol/B3: 4.54265
  Sterimol/B4: 6.85149  Sterimol/L: 15.182 
 
 Surface and Volume Properties
  Accessible surface: 515.106  Positive charged surface: 194.051  Negative charged surface: 321.055  Volume: 267.75
  Hydrophobic surface: 349.51  Hydrophilic surface: 165.596
 
 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.