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OTAVA-ZINC06142139

 MMsINC code: MMs02605115
Type: Neutral
Formula: C22H18ClN3O3S
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=N\N=C\1/SC(Cc2ccc(OC)cc2)C(=O)N/1
InChI:   InChI=1/C22H18ClN3O3S/c1-28-17-8-2-14(3-9-17)12-20-21(27)25-22(30-20)26-24-13-18-10-11-19(29-18)15-4-6-16(23)7-5-15/h2-11,13,20H,12H2,1H3,(H,25,26,27)/b24-13+/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=78.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.923 g/mol  logS: -8.2098  SlogP: 4.77277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00943621  Sterimol/B1: 2.67204  Sterimol/B2: 3.32868  Sterimol/B3: 4.08287
  Sterimol/B4: 6.88397  Sterimol/L: 23.3163 
 
 Surface and Volume Properties
  Accessible surface: 737.796  Positive charged surface: 400.125  Negative charged surface: 337.671  Volume: 389.875
  Hydrophobic surface: 576.87  Hydrophilic surface: 160.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.