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IFLAB-ZINC04517891

 MMsINC code: MMs02057321
Type: Neutral
Formula: C18H18N2O3S2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1cc(S(=O)(=O)C)ccc1)C
InChI:   InChI=1/C18H18N2O3S2/c1-11-6-7-14-15(10-19)18(24-16(14)8-11)20-17(21)12-4-3-5-13(9-12)25(2,22)23/h3-5,9,11H,6-8H2,1-2H3,(H,20,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=79.8534 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: 0.0215335  Sterimol/B1: 2.5722  Sterimol/B2: 2.92819  Sterimol/B3: 3.29308
  Sterimol/B4: 7.55548  Sterimol/L: 18.5004 
 
 Surface and Volume Properties
  Accessible surface: 610.869  Positive charged surface: 336.669  Negative charged surface: 274.2  Volume: 333
  Hydrophobic surface: 426.258  Hydrophilic surface: 184.611
 
 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.