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CHEMBRIDGE-ZINC02830016

 MMsINC code: MMs00721775
Type: Neutral
Formula: C17H21N3O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C17H21N3O2S/c1-12-7-5-6-10-14(12)18-15(21)11-23-17-20-19-16(22-17)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,18,21)/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=51.0284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -6.82053  SlogP: 3.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492256  Sterimol/B1: 2.29445  Sterimol/B2: 2.3935  Sterimol/B3: 5.18858
  Sterimol/B4: 6.12158  Sterimol/L: 19.3721 
 
 Surface and Volume Properties
  Accessible surface: 601.706  Positive charged surface: 360.861  Negative charged surface: 240.845  Volume: 318.875
  Hydrophobic surface: 446.336  Hydrophilic surface: 155.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.