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IFLAB-ZINC04518028

 MMsINC code: MMs02057409
Type: Neutral
Formula: C18H18N2O3S2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1ccc(S(=O)(=O)C)cc1)C
InChI:   InChI=1/C18H18N2O3S2/c1-11-3-8-14-15(10-19)18(24-16(14)9-11)20-17(21)12-4-6-13(7-5-12)25(2,22)23/h4-7,11H,3,8-9H2,1-2H3,(H,20,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=82.3264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.485 g/mol  logS: -5.41553  SlogP: 3.40032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203277  Sterimol/B1: 2.93344  Sterimol/B2: 2.97779  Sterimol/B3: 3.27288
  Sterimol/B4: 6.74952  Sterimol/L: 19.6605 
 
 Surface and Volume Properties
  Accessible surface: 607.88  Positive charged surface: 336.874  Negative charged surface: 271.006  Volume: 332
  Hydrophobic surface: 424.147  Hydrophilic surface: 183.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.