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ENAMINE-ZINC00197365

 MMsINC code: MMs01226705
Type: Neutral
Formula: C17H12ClNO3S
SMILES:   Clc1ccc(S(=O)(=O)\N=C\c2c3c(ccc2O)cccc3)cc1
InChI:   InChI=1/C17H12ClNO3S/c18-13-6-8-14(9-7-13)23(21,22)19-11-16-15-4-2-1-3-12(15)5-10-17(16)20/h1-11,20H/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.806 g/mol  logS: -5.78293  SlogP: 4.0066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485247  Sterimol/B1: 3.5177  Sterimol/B2: 3.60369  Sterimol/B3: 3.66738
  Sterimol/B4: 5.90069  Sterimol/L: 17.656 
 
 Surface and Volume Properties
  Accessible surface: 563.549  Positive charged surface: 238.422  Negative charged surface: 314.056  Volume: 295
  Hydrophobic surface: 456.041  Hydrophilic surface: 107.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.