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IBS-ZINC06660328

 MMsINC code: MMs01960691
Type: Neutral
Formula: C17H18N2O5S2
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)NC2CCS(=O)(=O)C2)C1=O
InChI:   InChI=1/C17H18N2O5S2/c20-15(18-13-7-9-26(23,24)11-13)6-8-19-16(21)14(25-17(19)22)10-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,18,20)/b14-10-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=48.3814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.472 g/mol  logS: -3.50094  SlogP: 1.4163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030298  Sterimol/B1: 2.88751  Sterimol/B2: 4.08774  Sterimol/B3: 4.27678
  Sterimol/B4: 4.90988  Sterimol/L: 20.3897 
 
 Surface and Volume Properties
  Accessible surface: 629.862  Positive charged surface: 330.899  Negative charged surface: 298.964  Volume: 333.5
  Hydrophobic surface: 406.359  Hydrophilic surface: 223.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.