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OTAVA-ZINC06142424

 MMsINC code: MMs02605349
Type: Neutral
Formula: C22H14Cl2F3N3O2S
SMILES:   Clc1ccc(Cl)cc1CC1S\C(\NC1=O)=N/N=C/c1oc(cc1)-c1cc(ccc1)C(F)(
F)F
InChI:   InChI=1/C22H14Cl2F3N3O2S/c23-15-4-6-17(24)13(9-15)10-19-20(31)29-21(33-19)30-28-11-16-5-7-18(32-16)12-2-1-3-14(8-12)22(25,26)27/h1-9,11,19H,10H2,(H,29,30,31)/b28-11+/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=86.2433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.339 g/mol  logS: -9.95026  SlogP: 6.74787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026918  Sterimol/B1: 3.30112  Sterimol/B2: 3.93654  Sterimol/B3: 4.94195
  Sterimol/B4: 7.6138  Sterimol/L: 17.6393 
 
 Surface and Volume Properties
  Accessible surface: 729.723  Positive charged surface: 296.493  Negative charged surface: 433.23  Volume: 408.375
  Hydrophobic surface: 486.958  Hydrophilic surface: 242.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.