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COMGENEX-ZINC00322418

 MMsINC code: MMs01122470
Type: Neutral
Formula: C14H22N2O3S
SMILES:   s1cc(nc1CN(C(=O)C(C)(C)C)CCC)C(OC)=O
InChI:   InChI=1/C14H22N2O3S/c1-6-7-16(13(18)14(2,3)4)8-11-15-10(9-20-11)12(17)19-5/h9H,6-8H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.407 g/mol  logS: -1.80277  SlogP: 2.9808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095401  Sterimol/B1: 3.02569  Sterimol/B2: 3.33995  Sterimol/B3: 4.12488
  Sterimol/B4: 7.44277  Sterimol/L: 14.9301 
 
 Surface and Volume Properties
  Accessible surface: 546.746  Positive charged surface: 359.805  Negative charged surface: 186.941  Volume: 286.5
  Hydrophobic surface: 399.84  Hydrophilic surface: 146.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.