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PUBCHEM-ZINC04471123

 MMsINC code: MMs03123618
Type: Neutral
Formula: C20H18N4O2S
SMILES:   S\1C=2N(N/C/1=C/CCC)C(=N)\C(=C\c1oc(cc1)-c1ccccc1)\C(=O)N=2
InChI:   InChI=1/C20H18N4O2S/c1-2-3-9-17-23-24-18(21)15(19(25)22-20(24)27-17)12-14-10-11-16(26-14)13-7-5-4-6-8-13/h4-12,21,23H,2-3H2,1H3/b15-12+,17-9-,21-18+

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Potential Energy
Epot(MMFF94)=85.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -7.26956  SlogP: 4.39837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297494  Sterimol/B1: 2.26713  Sterimol/B2: 4.23936  Sterimol/B3: 5.46762
  Sterimol/B4: 8.42819  Sterimol/L: 16.5109 
 
 Surface and Volume Properties
  Accessible surface: 632.3  Positive charged surface: 342.376  Negative charged surface: 289.923  Volume: 351.25
  Hydrophobic surface: 428.765  Hydrophilic surface: 203.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.