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IBS-ZINC04936090

 MMsINC code: MMs01908014
Type: Neutral
Formula: C16H18N2S2
SMILES:   S1C(C(C#N)C(SC12CCCCC2)=N)c1ccccc1
InChI:   InChI=1/C16H18N2S2/c17-11-13-14(12-7-3-1-4-8-12)19-16(20-15(13)18)9-5-2-6-10-16/h1,3-4,7-8,13-14,18H,2,5-6,9-10H2/b18-15+/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=69.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.466 g/mol  logS: -5.74006  SlogP: 5.08065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169206  Sterimol/B1: 2.96442  Sterimol/B2: 3.49468  Sterimol/B3: 4.93047
  Sterimol/B4: 5.86347  Sterimol/L: 14.5325 
 
 Surface and Volume Properties
  Accessible surface: 496.115  Positive charged surface: 277.961  Negative charged surface: 218.154  Volume: 283.125
  Hydrophobic surface: 354.693  Hydrophilic surface: 141.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.