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PUBCHEM-ZINC05502999

 MMsINC code: MMs03289905
Type: Neutral
Formula: C15H21N3S
SMILES:   S\C(=N/N=C(\C)/c1ccc(cc1)C1CCCCC1)\N
InChI:   InChI=1/C15H21N3S/c1-11(17-18-15(16)19)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H3,16,18,19)/b17-11-

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Potential Energy
Epot(MMFF94)=60.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.42 g/mol  logS: -6.26957  SlogP: 3.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613703  Sterimol/B1: 2.02206  Sterimol/B2: 3.36525  Sterimol/B3: 3.52606
  Sterimol/B4: 7.73869  Sterimol/L: 16.3657 
 
 Surface and Volume Properties
  Accessible surface: 535.404  Positive charged surface: 360.277  Negative charged surface: 175.127  Volume: 281.25
  Hydrophobic surface: 394.812  Hydrophilic surface: 140.592
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.