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CHEMBRIDGE-ZINC04189110

 MMsINC code: MMs00765391
Type: Neutral
Formula: C19H21FN2O2S
SMILES:   s1c2c(CCC2)c(C(=O)N(CC)CC)c1NC(=O)c1ccccc1F
InChI:   InChI=1/C19H21FN2O2S/c1-3-22(4-2)19(24)16-13-9-7-11-15(13)25-18(16)21-17(23)12-8-5-6-10-14(12)20/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=96.0754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.453 g/mol  logS: -4.88301  SlogP: 4.11014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859599  Sterimol/B1: 2.54259  Sterimol/B2: 3.32844  Sterimol/B3: 5.05852
  Sterimol/B4: 9.22195  Sterimol/L: 15.6498 
 
 Surface and Volume Properties
  Accessible surface: 588.775  Positive charged surface: 365.531  Negative charged surface: 223.244  Volume: 336.125
  Hydrophobic surface: 505.105  Hydrophilic surface: 83.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.