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COMGENEX-ZINC00258087

 MMsINC code: MMs01121485
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(ccc1)C)CC(C)C
InChI:   InChI=1/C17H21N3O2S/c1-12(2)10-20(11-15(21)19-17-18-7-8-23-17)16(22)14-6-4-5-13(3)9-14/h4-9,12H,10-11H2,1-3H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.09749  SlogP: 3.18842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835665  Sterimol/B1: 2.55649  Sterimol/B2: 3.32194  Sterimol/B3: 3.34986
  Sterimol/B4: 10.5499  Sterimol/L: 14.8885 
 
 Surface and Volume Properties
  Accessible surface: 579.399  Positive charged surface: 355.113  Negative charged surface: 224.285  Volume: 317.75
  Hydrophobic surface: 455.967  Hydrophilic surface: 123.432
 
 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.