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COMGENEX-ZINC04911509

 MMsINC code: MMs01167410
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCC1)CCCCC)C
InChI:   InChI=1/C17H27N3O2S/c1-3-4-7-10-20(16(22)14-8-5-6-9-14)11-15(21)19-17-18-13(2)12-23-17/h12,14H,3-11H2,1-2H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.33703  SlogP: 3.59902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618257  Sterimol/B1: 3.27807  Sterimol/B2: 3.42663  Sterimol/B3: 3.45626
  Sterimol/B4: 9.35998  Sterimol/L: 18.0673 
 
 Surface and Volume Properties
  Accessible surface: 630.483  Positive charged surface: 444.87  Negative charged surface: 185.613  Volume: 339
  Hydrophobic surface: 525.243  Hydrophilic surface: 105.24
 
 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.