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CHEMBRIDGE-ZINC01212467

 MMsINC code: MMs00688708
Type: Neutral
Formula: C19H21FN2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N(C)C)c1NC(=O)c1ccccc1F)C
InChI:   InChI=1/C19H21FN2O2S/c1-11-8-9-13-15(10-11)25-18(16(13)19(24)22(2)3)21-17(23)12-6-4-5-7-14(12)20/h4-7,11H,8-10H2,1-3H3,(H,21,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=80.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.453 g/mol  logS: -5.25903  SlogP: 3.96604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456805  Sterimol/B1: 3.14394  Sterimol/B2: 3.66843  Sterimol/B3: 3.73173
  Sterimol/B4: 8.13279  Sterimol/L: 17.4113 
 
 Surface and Volume Properties
  Accessible surface: 599.084  Positive charged surface: 392.169  Negative charged surface: 206.915  Volume: 335.875
  Hydrophobic surface: 524.324  Hydrophilic surface: 74.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.