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PUBCHEM-ZINC06007716

 MMsINC code: MMs03486007
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1cc(ccc1O)\C=C\1/N(CC(OC)=O)C(=S)N(C)C/1=O
InChI:   InChI=1/C14H13ClN2O4S/c1-16-13(20)10(17(14(16)22)7-12(19)21-2)6-8-3-4-11(18)9(15)5-8/h3-6,18H,7H2,1-2H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -4.52018  SlogP: 1.6184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0642006  Sterimol/B1: 2.17999  Sterimol/B2: 2.27822  Sterimol/B3: 4.12891
  Sterimol/B4: 8.55497  Sterimol/L: 14.871 
 
 Surface and Volume Properties
  Accessible surface: 552.589  Positive charged surface: 323.814  Negative charged surface: 228.775  Volume: 287
  Hydrophobic surface: 384.63  Hydrophilic surface: 167.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.