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NCID-ZINC01672593

MMsINC code: MMs02308622

Type: Neutral
Formula: C18H17N3S2
SMILES:   S(Cc1ccccc1)c1nc(nc(SCc2ccccc2)c1)N
InChI:   InChI=1/C18H17N3S2/c19-18-20-16(22-12-14-7-3-1-4-8-14)11-17(21-18)23-13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20,21)

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Potential Energy
Epot(MMFF94)=5.15424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.487 g/mol  logS: -6.81148  SlogP: 5.1762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440264  Sterimol/B1: 2.43216  Sterimol/B2: 3.61746  Sterimol/B3: 3.61863
  Sterimol/B4: 6.15085  Sterimol/L: 20.8191 
 
 Surface and Volume Properties
  Accessible surface: 622.434  Positive charged surface: 353.21  Negative charged surface: 269.224  Volume: 325.125
  Hydrophobic surface: 450.654  Hydrophilic surface: 171.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.