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CHEMDIV-ZINC06750217

 MMsINC code: MMs01012995
Type: Neutral
Formula: C24H35N3O2S
SMILES:   S(CC(=O)N(CCC)CCC)C=1NC(C=C(N=1)\C=C\c1ccc(OCC)cc1)(C)C
InChI:   InChI=1/C24H35N3O2S/c1-6-15-27(16-7-2)22(28)18-30-23-25-20(17-24(4,5)26-23)12-9-19-10-13-21(14-11-19)29-8-3/h9-14,17H,6-8,15-16,18H2,1-5H3,(H,25,26)/b12-9+

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Potential Energy
Epot(MMFF94)=49.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.629 g/mol  logS: -6.0562  SlogP: 5.102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391475  Sterimol/B1: 2.53237  Sterimol/B2: 2.57268  Sterimol/B3: 4.20672
  Sterimol/B4: 11.8422  Sterimol/L: 20.3346 
 
 Surface and Volume Properties
  Accessible surface: 765.276  Positive charged surface: 506.671  Negative charged surface: 258.605  Volume: 449.125
  Hydrophobic surface: 573.402  Hydrophilic surface: 191.874
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.