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IBS-ZINC04844137

 MMsINC code: MMs01901017
Type: Neutral
Formula: C23H18N2S2
SMILES:   s1c(ccc1-c1sccc1)C1N(N=C(C1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H18N2S2/c1-3-8-17(9-4-1)19-16-20(25(24-19)18-10-5-2-6-11-18)21-13-14-23(27-21)22-12-7-15-26-22/h1-15,20H,16H2/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=99.5995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.543 g/mol  logS: -7.00435  SlogP: 6.9278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173718  Sterimol/B1: 3.15567  Sterimol/B2: 3.69882  Sterimol/B3: 5.65492
  Sterimol/B4: 9.10078  Sterimol/L: 17.002 
 
 Surface and Volume Properties
  Accessible surface: 656.253  Positive charged surface: 327.626  Negative charged surface: 328.627  Volume: 371.75
  Hydrophobic surface: 643.885  Hydrophilic surface: 12.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.