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CHEMBRIDGE-ZINC04121993

 MMsINC code: MMs00762163
Type: Neutral
Formula: C18H18N4O2S
SMILES:   S1C=2N(N=C1C1CCCCC1)C(=N)\C(=C/c1ccc(O)cc1)\C(=O)N=2
InChI:   InChI=1/C18H18N4O2S/c19-15-14(10-11-6-8-13(23)9-7-11)16(24)20-18-22(15)21-17(25-18)12-4-2-1-3-5-12/h6-10,12,19,23H,1-5H2/b14-10-,19-15-

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Potential Energy
Epot(MMFF94)=87.8113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -5.84696  SlogP: 3.59167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423257  Sterimol/B1: 1.60722  Sterimol/B2: 2.25187  Sterimol/B3: 4.72708
  Sterimol/B4: 6.93527  Sterimol/L: 18.8833 
 
 Surface and Volume Properties
  Accessible surface: 588.662  Positive charged surface: 357.811  Negative charged surface: 230.851  Volume: 321.875
  Hydrophobic surface: 376.625  Hydrophilic surface: 212.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.