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OTAVA-ZINC00937253

 MMsINC code: MMs02556458
Type: Neutral
Formula: C26H22F3N3O2S
SMILES:   S(Cc1ccc(cc1)C)c1nc(O)c2c(n1)NC1=C(C2c2ccccc2C(F)(F)F)C(=O)C
CC1
InChI:   InChI=1/C26H22F3N3O2S/c1-14-9-11-15(12-10-14)13-35-25-31-23-22(24(34)32-25)20(21-18(30-23)7-4-8-19(21)33)16-5-2-3-6-17(16)26(27,28)29/h2-3,5-6,9-12,20H,4,7-8,13H2,1H3,(H2,30,31,32,34)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=79.6352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.541 g/mol  logS: -8.11937  SlogP: 6.94412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0733797  Sterimol/B1: 4.11808  Sterimol/B2: 4.73265  Sterimol/B3: 5.11497
  Sterimol/B4: 6.29632  Sterimol/L: 19.8814 
 
 Surface and Volume Properties
  Accessible surface: 716.936  Positive charged surface: 406.955  Negative charged surface: 309.982  Volume: 431
  Hydrophobic surface: 503.44  Hydrophilic surface: 213.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.