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ENAMINE-ZINC05257007

 MMsINC code: MMs01602464
Type: Neutral
Formula: C21H19N3O2S
SMILES:   S(=O)(=O)(\N=C(/N=C(/N)\c1ccc(cc1)C)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19N3O2S/c1-16-12-14-17(15-13-16)20(22)23-21(18-8-4-2-5-9-18)24-27(25,26)19-10-6-3-7-11-19/h2-15H,1H3,(H2,22,23,24)

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Potential Energy
Epot(MMFF94)=86.9393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -6.50262  SlogP: 3.53602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109669  Sterimol/B1: 3.66528  Sterimol/B2: 4.14125  Sterimol/B3: 4.55717
  Sterimol/B4: 8.73816  Sterimol/L: 16.648 
 
 Surface and Volume Properties
  Accessible surface: 638.741  Positive charged surface: 344.76  Negative charged surface: 293.981  Volume: 354.25
  Hydrophobic surface: 552.091  Hydrophilic surface: 86.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.