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MAYBRIDGE-ZINC04344695

 MMsINC code: MMs02169940
Type: Neutral
Formula: C13H12ClNO3S2
SMILES:   Clc1ccc(S(=O)(=O)CCO\N=C\c2sccc2)cc1
InChI:   InChI=1/C13H12ClNO3S2/c14-11-3-5-13(6-4-11)20(16,17)9-7-18-15-10-12-2-1-8-19-12/h1-6,8,10H,7,9H2/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.828 g/mol  logS: -4.09453  SlogP: 3.2259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402883  Sterimol/B1: 3.25149  Sterimol/B2: 3.61837  Sterimol/B3: 3.62346
  Sterimol/B4: 4.30079  Sterimol/L: 19.6066 
 
 Surface and Volume Properties
  Accessible surface: 563.303  Positive charged surface: 243.786  Negative charged surface: 319.517  Volume: 275.625
  Hydrophobic surface: 470.287  Hydrophilic surface: 93.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.