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ENAMINE-ZINC03376370

 MMsINC code: MMs01404322
Type: Neutral
Formula: C23H25N3O5S2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1)C
InChI:   InChI=1/C23H25N3O5S2/c1-15-7-8-18-19(13-24)22(32-20(18)11-15)25-21(27)14-31-23(28)16-5-4-6-17(12-16)33(29,30)26-9-2-3-10-26/h4-6,12,15H,2-3,7-11,14H2,1H3,(H,25,27)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=82.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.601 g/mol  logS: -6.14895  SlogP: 3.32452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322054  Sterimol/B1: 2.97047  Sterimol/B2: 3.73838  Sterimol/B3: 4.61057
  Sterimol/B4: 8.26162  Sterimol/L: 22.9014 
 
 Surface and Volume Properties
  Accessible surface: 781.232  Positive charged surface: 490.362  Negative charged surface: 290.87  Volume: 430.5
  Hydrophobic surface: 552.935  Hydrophilic surface: 228.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.