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NANOSIN-ZINC00242568

 MMsINC code: MMs02191221
Type: Neutral
Formula: C17H17N3S
SMILES:   S=C(N\N=C(\C(=C/c1ccccc1)\c1ccccc1)/C)N
InChI:   InChI=1/C17H17N3S/c1-13(19-20-17(18)21)16(15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-12H,1H3,(H3,18,20,21)/b16-12-,19-13-

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Potential Energy
Epot(MMFF94)=86.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.41 g/mol  logS: -5.16043  SlogP: 3.4363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314996  Sterimol/B1: 2.29046  Sterimol/B2: 4.82658  Sterimol/B3: 5.47463
  Sterimol/B4: 7.98769  Sterimol/L: 13.3365 
 
 Surface and Volume Properties
  Accessible surface: 540.744  Positive charged surface: 296.142  Negative charged surface: 244.601  Volume: 295.375
  Hydrophobic surface: 390.643  Hydrophilic surface: 150.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.