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ENAMINE-ZINC05638251

 MMsINC code: MMs01630701
Type: Neutral
Formula: C15H15ClN2O4S2
SMILES:   Clc1ccc(NC(=O)c2sccc2)cc1S(=O)(=O)N1CCOCC1
InChI:   InChI=1/C15H15ClN2O4S2/c16-12-4-3-11(17-15(19)13-2-1-9-23-13)10-14(12)24(20,21)18-5-7-22-8-6-18/h1-4,9-10H,5-8H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.88 g/mol  logS: -4.10087  SlogP: 2.6747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564185  Sterimol/B1: 2.73041  Sterimol/B2: 3.6483  Sterimol/B3: 4.72518
  Sterimol/B4: 6.13523  Sterimol/L: 17.2651 
 
 Surface and Volume Properties
  Accessible surface: 571.164  Positive charged surface: 299.988  Negative charged surface: 271.176  Volume: 313.125
  Hydrophobic surface: 465.406  Hydrophilic surface: 105.758
 
 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.