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CHEMBRIDGE-ZINC02833654

 MMsINC code: MMs00722357
Type: Neutral
Formula: C17H12ClNO4S2
SMILES:   Clc1cc(C)c(cc1)-c1oc(cc1)\C=C/1\SC(=S)N(CC(O)=O)C\1=O
InChI:   InChI=1/C17H12ClNO4S2/c1-9-6-10(18)2-4-12(9)13-5-3-11(23-13)7-14-16(22)19(8-15(20)21)17(24)25-14/h2-7H,8H2,1H3,(H,20,21)/b14-7+

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Potential Energy
Epot(MMFF94)=70.6589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.871 g/mol  logS: -7.58875  SlogP: 4.19422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107887  Sterimol/B1: 2.42106  Sterimol/B2: 4.6808  Sterimol/B3: 5.18545
  Sterimol/B4: 6.92808  Sterimol/L: 15.8331 
 
 Surface and Volume Properties
  Accessible surface: 588.891  Positive charged surface: 249.077  Negative charged surface: 339.814  Volume: 326.5
  Hydrophobic surface: 370.376  Hydrophilic surface: 218.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00722358
CHEMBRIDGE-ZINC02833654