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COMGENEX-ZINC04923953

 MMsINC code: MMs01169502
Type: Neutral
Formula: C17H29N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CCOC
InChI:   InChI=1/C17H29N3O3S/c1-13(11-17(2,3)4)10-15(22)20(7-8-23-5)12-14(21)19-16-18-6-9-24-16/h6,9,13H,7-8,10-12H2,1-5H3,(H,18,19,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.503 g/mol  logS: -4.56801  SlogP: 3.019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704269  Sterimol/B1: 3.39508  Sterimol/B2: 3.49379  Sterimol/B3: 3.67167
  Sterimol/B4: 9.30256  Sterimol/L: 17.8215 
 
 Surface and Volume Properties
  Accessible surface: 645.729  Positive charged surface: 470.726  Negative charged surface: 175.003  Volume: 354.625
  Hydrophobic surface: 490.523  Hydrophilic surface: 155.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.