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PUBCHEM-ZINC05414088

 MMsINC code: MMs03261520
Type: Neutral
Formula: C21H19N3S
SMILES:   S(C(n1nnc2c1cccc2)Cc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C21H19N3S/c1-16-11-13-17(14-12-16)15-21(25-18-7-3-2-4-8-18)24-20-10-6-5-9-19(20)22-23-24/h2-14,21H,15H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=93.5586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -6.05043  SlogP: 5.36879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134206  Sterimol/B1: 3.00976  Sterimol/B2: 4.65723  Sterimol/B3: 5.23541
  Sterimol/B4: 7.03641  Sterimol/L: 15.4518 
 
 Surface and Volume Properties
  Accessible surface: 601.432  Positive charged surface: 312.493  Negative charged surface: 288.939  Volume: 343.125
  Hydrophobic surface: 535.601  Hydrophilic surface: 65.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.