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IBS-ZINC06660579

 MMsINC code: MMs01960978
Type: Neutral
Formula: C15H16N2O5S3
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(CC(=O)N(C)C2CCS(=O)(=O)C2)C1=O
InChI:   InChI=1/C15H16N2O5S3/c1-16(10-4-6-25(21,22)9-10)13(18)8-17-14(19)12(24-15(17)20)7-11-3-2-5-23-11/h2-3,5,7,10H,4,6,8-9H2,1H3/b12-7+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=61.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.5 g/mol  logS: -3.3197  SlogP: 1.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743182  Sterimol/B1: 2.08877  Sterimol/B2: 4.9932  Sterimol/B3: 5.64966
  Sterimol/B4: 6.15017  Sterimol/L: 16.5298 
 
 Surface and Volume Properties
  Accessible surface: 590.848  Positive charged surface: 283.874  Negative charged surface: 306.974  Volume: 321.875
  Hydrophobic surface: 385.358  Hydrophilic surface: 205.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.