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PUBCHEM-ZINC06758766

 MMsINC code: MMs03854015
Type: Neutral
Formula: C17H18N2O3S2
SMILES:   s1cccc1C(=O)n1c2cc(OCC)c(OCC)cc2nc1SC
InChI:   InChI=1/C17H18N2O3S2/c1-4-21-13-9-11-12(10-14(13)22-5-2)19(17(18-11)23-3)16(20)15-7-6-8-24-15/h6-10H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.474 g/mol  logS: -6.03879  SlogP: 4.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855303  Sterimol/B1: 3.8621  Sterimol/B2: 4.71014  Sterimol/B3: 5.1462
  Sterimol/B4: 8.32477  Sterimol/L: 15.2851 
 
 Surface and Volume Properties
  Accessible surface: 629.439  Positive charged surface: 361.024  Negative charged surface: 268.415  Volume: 329.125
  Hydrophobic surface: 487.194  Hydrophilic surface: 142.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.