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COMGENEX-ZINC05074497

 MMsINC code: MMs01173223
Type: Neutral
Formula: C17H22N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCC)C)-c1cc(OC)ccc1
InChI:   InChI=1/C17H22N4O3S/c1-4-5-9-14(22)18-11(2)15(23)19-17-21-20-16(25-17)12-7-6-8-13(10-12)24-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,18,22)(H,19,21,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=67.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -6.00057  SlogP: 2.8471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126939  Sterimol/B1: 2.56871  Sterimol/B2: 3.50377  Sterimol/B3: 4.13233
  Sterimol/B4: 5.93915  Sterimol/L: 22.7152 
 
 Surface and Volume Properties
  Accessible surface: 658.723  Positive charged surface: 431.431  Negative charged surface: 227.292  Volume: 340.75
  Hydrophobic surface: 477.18  Hydrophilic surface: 181.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.