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NCID-ZINC01764777

 MMsINC code: MMs02369175
Type: Neutral
Formula: C15H18N2O4S2
SMILES:   S(=O)(=O)(Nc1ccccc1)CCCS(=O)(=O)Nc1ccccc1
InChI:   InChI=1/C15H18N2O4S2/c18-22(19,16-14-8-3-1-4-9-14)12-7-13-23(20,21)17-15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.451 g/mol  logS: -3.05695  SlogP: 2.2603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108031  Sterimol/B1: 2.58163  Sterimol/B2: 3.67197  Sterimol/B3: 3.82229
  Sterimol/B4: 8.07444  Sterimol/L: 13.5493 
 
 Surface and Volume Properties
  Accessible surface: 582.321  Positive charged surface: 308.157  Negative charged surface: 274.164  Volume: 306.25
  Hydrophobic surface: 419.701  Hydrophilic surface: 162.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.