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COMGENEX-ZINC00326740

 MMsINC code: MMs01123426
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)C)CC1CC1
InChI:   InChI=1/C17H19N3O2S/c1-12-2-6-14(7-3-12)16(22)20(10-13-4-5-13)11-15(21)19-17-18-8-9-23-17/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -3.99545  SlogP: 2.94242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956123  Sterimol/B1: 2.68305  Sterimol/B2: 3.1145  Sterimol/B3: 4.09812
  Sterimol/B4: 10.9104  Sterimol/L: 13.824 
 
 Surface and Volume Properties
  Accessible surface: 584.892  Positive charged surface: 353.253  Negative charged surface: 231.639  Volume: 314.375
  Hydrophobic surface: 453.398  Hydrophilic surface: 131.494
 
 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.