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COMGENEX-ZINC04709613

 MMsINC code: MMs01153756
Type: Neutral
Formula: C18H30N2O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)CC(CC(C)(C)C)C)C(OC)=O
InChI:   InChI=1/C18H30N2O3S/c1-12(2)20(16(21)8-13(3)9-18(4,5)6)10-15-19-14(11-24-15)17(22)23-7/h11-13H,8-10H2,1-7H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.515 g/mol  logS: -4.61599  SlogP: 4.3955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121359  Sterimol/B1: 2.2904  Sterimol/B2: 3.70573  Sterimol/B3: 5.34444
  Sterimol/B4: 9.86286  Sterimol/L: 14.9636 
 
 Surface and Volume Properties
  Accessible surface: 641.272  Positive charged surface: 442.84  Negative charged surface: 198.431  Volume: 358.25
  Hydrophobic surface: 470.59  Hydrophilic surface: 170.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.