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PUBCHEM-ZINC05650018

 MMsINC code: MMs03336172
Type: Neutral
Formula: C21H17N3O2S
SMILES:   S1C(Cc2ccccc2)C(=O)N=C1N\N=C\c1oc(cc1)-c1ccccc1
InChI:   InChI=1/C21H17N3O2S/c25-20-19(13-15-7-3-1-4-8-15)27-21(23-20)24-22-14-17-11-12-18(26-17)16-9-5-2-6-10-16/h1-12,14,19H,13H2,(H,23,24,25)/b22-14+/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=86.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -7.42513  SlogP: 4.11077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101702  Sterimol/B1: 2.88846  Sterimol/B2: 3.13959  Sterimol/B3: 5.12325
  Sterimol/B4: 5.51555  Sterimol/L: 21.5446 
 
 Surface and Volume Properties
  Accessible surface: 679.891  Positive charged surface: 368.515  Negative charged surface: 311.376  Volume: 355
  Hydrophobic surface: 518.122  Hydrophilic surface: 161.769
 
 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: 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.