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COMGENEX-ZINC05091746

 MMsINC code: MMs01173762
Type: Neutral
Formula: C19H23N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)CC)CC1CC1)C
InChI:   InChI=1/C19H23N3O2S/c1-3-14-6-8-16(9-7-14)18(24)22(11-15-4-5-15)12-17(23)21-19-20-10-13(2)25-19/h6-10,15H,3-5,11-12H2,1-2H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -4.82406  SlogP: 3.50479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995676  Sterimol/B1: 2.40933  Sterimol/B2: 2.53807  Sterimol/B3: 5.10723
  Sterimol/B4: 12.0748  Sterimol/L: 15.4037 
 
 Surface and Volume Properties
  Accessible surface: 649.566  Positive charged surface: 409.224  Negative charged surface: 240.342  Volume: 350.125
  Hydrophobic surface: 505.306  Hydrophilic surface: 144.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.