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COMGENEX-ZINC05073126

 MMsINC code: MMs01172597
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CC)C(C)C
InChI:   InChI=1/C17H21N3O2S/c1-4-13-5-7-14(8-6-13)16(22)20(12(2)3)11-15(21)19-17-18-9-10-23-17/h5-10,12H,4,11H2,1-3H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.53638  SlogP: 3.19477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106169  Sterimol/B1: 2.3179  Sterimol/B2: 4.67152  Sterimol/B3: 6.21106
  Sterimol/B4: 6.71936  Sterimol/L: 13.4147 
 
 Surface and Volume Properties
  Accessible surface: 576.231  Positive charged surface: 354.608  Negative charged surface: 221.624  Volume: 319.125
  Hydrophobic surface: 431.675  Hydrophilic surface: 144.556
 
 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.