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NANOSIN-ZINC03898996

 MMsINC code: MMs02203589
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)=85.6184 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: 0.233901  Sterimol/B1: 2.03001  Sterimol/B2: 3.63616  Sterimol/B3: 6.63591
  Sterimol/B4: 6.84274  Sterimol/L: 14.2606 
 
 Surface and Volume Properties
  Accessible surface: 545.88  Positive charged surface: 289.607  Negative charged surface: 256.273  Volume: 296.25
  Hydrophobic surface: 407.6  Hydrophilic surface: 138.28
 
 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.