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ENAMINE-ZINC03443020

 MMsINC code: MMs01445406
Type: Neutral
Formula: C14H15ClN2O3S2
SMILES:   Clc1cc(S(=O)(=O)N(CC(=O)NCc2sccc2)C)ccc1
InChI:   InChI=1/C14H15ClN2O3S2/c1-17(10-14(18)16-9-12-5-3-7-21-12)22(19,20)13-6-2-4-11(15)8-13/h2-8H,9-10H2,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.87 g/mol  logS: -3.77987  SlogP: 2.6048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492085  Sterimol/B1: 2.19546  Sterimol/B2: 2.39549  Sterimol/B3: 4.59483
  Sterimol/B4: 7.40631  Sterimol/L: 17.9694 
 
 Surface and Volume Properties
  Accessible surface: 588.287  Positive charged surface: 279.427  Negative charged surface: 308.86  Volume: 303
  Hydrophobic surface: 488.891  Hydrophilic surface: 99.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.