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IBS-ZINC02292994

 MMsINC code: MMs01825496
Type: Neutral
Formula: C15H8ClNO4S2
SMILES:   Clc1ccc(cc1-c1oc(cc1)\C=C/1\SC(=S)NC\1=O)C(O)=O
InChI:   InChI=1/C15H8ClNO4S2/c16-10-3-1-7(14(19)20)5-9(10)11-4-2-8(21-11)6-12-13(18)17-15(22)23-12/h1-6H,(H,19,20)(H,17,18,22)/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.817 g/mol  logS: -7.19438  SlogP: 3.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746526  Sterimol/B1: 3.16437  Sterimol/B2: 4.0845  Sterimol/B3: 5.37521
  Sterimol/B4: 5.77609  Sterimol/L: 14.9048 
 
 Surface and Volume Properties
  Accessible surface: 552.609  Positive charged surface: 224.215  Negative charged surface: 328.394  Volume: 289.625
  Hydrophobic surface: 272.156  Hydrophilic surface: 280.453
 
 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


MMs01825497
IBS-ZINC02292994