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COMGENEX-ZINC06682379

 MMsINC code: MMs01180538
Type: Neutral
Formula: C17H17N3OS
SMILES:   s1ccnc1CN(C(=O)c1nc2c(cc1)cccc2)C(C)C
InChI:   InChI=1/C17H17N3OS/c1-12(2)20(11-16-18-9-10-22-16)17(21)15-8-7-13-5-3-4-6-14(13)19-15/h3-10,12H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -3.29025  SlogP: 4.0085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111921  Sterimol/B1: 2.58324  Sterimol/B2: 3.28625  Sterimol/B3: 4.12639
  Sterimol/B4: 7.85482  Sterimol/L: 14.1268 
 
 Surface and Volume Properties
  Accessible surface: 514.135  Positive charged surface: 302.622  Negative charged surface: 206.041  Volume: 297.125
  Hydrophobic surface: 439.978  Hydrophilic surface: 74.157
 
 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.