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IBS-ZINC02292994

 MMsINC code: MMs01825497
Type: Ionized
Formula: C15H7ClNO4S2-
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)/p-1/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.809 g/mol  logS: -7.45483  SlogP: 2.4523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120159  Sterimol/B1: 3.75145  Sterimol/B2: 4.34071  Sterimol/B3: 4.65809
  Sterimol/B4: 5.99907  Sterimol/L: 15.2832 
 
 Surface and Volume Properties
  Accessible surface: 553.795  Positive charged surface: 190.452  Negative charged surface: 363.343  Volume: 289.875
  Hydrophobic surface: 273.386  Hydrophilic surface: 280.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01825496
IBS-ZINC02292994