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ENAMINE-ZINC03277481

 MMsINC code: MMs01346006
Type: Tautomer
Formula: C21H34N4O3S
SMILES:   s1c2c(CC(NC2(C)C)(C)C)c(C(OCC)=O)c1NC(=O)CN1CCN(CC1)C
InChI:   InChI=1/C21H34N4O3S/c1-7-28-19(27)16-14-12-20(2,3)23-21(4,5)17(14)29-18(16)22-15(26)13-25-10-8-24(6)9-11-25/h23H,7-13H2,1-6H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=131.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.594 g/mol  logS: -3.59167  SlogP: 2.58157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684078  Sterimol/B1: 2.52963  Sterimol/B2: 2.71931  Sterimol/B3: 5.41021
  Sterimol/B4: 11.443  Sterimol/L: 18.8929 
 
 Surface and Volume Properties
  Accessible surface: 726.974  Positive charged surface: 569.843  Negative charged surface: 157.13  Volume: 416.75
  Hydrophobic surface: 566.18  Hydrophilic surface: 160.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01346005
ENAMINE-ZINC03277481