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ENAMINE-ZINC06111147

 MMsINC code: MMs01656579
Type: Neutral
Formula: C22H27N3O2S
SMILES:   s1c2N=CN(CC(=O)NC(C)c3ccc(cc3)CC(C)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C22H27N3O2S/c1-13(2)10-17-6-8-18(9-7-17)15(4)24-19(26)11-25-12-23-21-20(22(25)27)14(3)16(5)28-21/h6-9,12-13,15H,10-11H2,1-5H3,(H,24,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=63.9851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -6.70787  SlogP: 4.65191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376766  Sterimol/B1: 2.02401  Sterimol/B2: 3.03745  Sterimol/B3: 4.32447
  Sterimol/B4: 7.19027  Sterimol/L: 21.8241 
 
 Surface and Volume Properties
  Accessible surface: 698.395  Positive charged surface: 434.841  Negative charged surface: 263.554  Volume: 394.375
  Hydrophobic surface: 546.89  Hydrophilic surface: 151.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.