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IBS-ZINC02278532

 MMsINC code: MMs01822367
Type: Neutral
Formula: C16H12ClNO5S3
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C/1\SC(=S)N(CCS(O)(=O)=O)C\1=O
InChI:   InChI=1/C16H12ClNO5S3/c17-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-15(19)18(16(24)25-14)7-8-26(20,21)22/h1-6,9H,7-8H2,(H,20,21,22)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.925 g/mol  logS: -7.13954  SlogP: 3.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279808  Sterimol/B1: 2.96386  Sterimol/B2: 3.02749  Sterimol/B3: 5.28778
  Sterimol/B4: 7.54478  Sterimol/L: 15.0172 
 
 Surface and Volume Properties
  Accessible surface: 606.231  Positive charged surface: 220.949  Negative charged surface: 385.282  Volume: 336
  Hydrophobic surface: 366.803  Hydrophilic surface: 239.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01822368
IBS-ZINC02278532