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CHEMBRIDGE-ZINC01055557

 MMsINC code: MMs00654597
Type: Neutral
Formula: C18H22N2O2S2
SMILES:   s1c(C)c(C)c(C(=O)NC2CCCCC2)c1NC(=O)c1sccc1
InChI:   InChI=1/C18H22N2O2S2/c1-11-12(2)24-18(20-16(21)14-9-6-10-23-14)15(11)17(22)19-13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8H2,1-2H3,(H,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=53.0178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.518 g/mol  logS: -5.21768  SlogP: 4.74124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578641  Sterimol/B1: 2.8633  Sterimol/B2: 3.18586  Sterimol/B3: 3.83011
  Sterimol/B4: 11.6027  Sterimol/L: 14.0987 
 
 Surface and Volume Properties
  Accessible surface: 608.001  Positive charged surface: 348.639  Negative charged surface: 259.362  Volume: 339.375
  Hydrophobic surface: 539.108  Hydrophilic surface: 68.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.