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ENAMINE-ZINC00628375

 MMsINC code: MMs01234223
Type: Neutral
Formula: C22H15N5S
SMILES:   S(c1nc2c(cccc2)c(c1)-c1ccccc1)c1nnnn1-c1ccccc1
InChI:   InChI=1/C22H15N5S/c1-3-9-16(10-4-1)19-15-21(23-20-14-8-7-13-18(19)20)28-22-24-25-26-27(22)17-11-5-2-6-12-17/h1-15H

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Potential Energy
Epot(MMFF94)=125.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.463 g/mol  logS: -7.82651  SlogP: 5.0287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259266  Sterimol/B1: 2.48043  Sterimol/B2: 3.09793  Sterimol/B3: 3.13335
  Sterimol/B4: 9.39411  Sterimol/L: 17.4723 
 
 Surface and Volume Properties
  Accessible surface: 626.13  Positive charged surface: 286.233  Negative charged surface: 301.442  Volume: 356.625
  Hydrophobic surface: 568.287  Hydrophilic surface: 57.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.