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PUBCHEM-ZINC03620421

 MMsINC code: MMs03024075
Type: Neutral
Formula: C14H20N2OS
SMILES:   s1nc(OCCN(CC)CC)c2c1cc(cc2)C
InChI:   InChI=1/C14H20N2OS/c1-4-16(5-2)8-9-17-14-12-7-6-11(3)10-13(12)18-15-14/h6-7,10H,4-5,8-9H2,1-3H3

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Potential Energy
Epot(MMFF94)=55.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.393 g/mol  logS: -3.32088  SlogP: 3.32532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510252  Sterimol/B1: 2.64309  Sterimol/B2: 4.24325  Sterimol/B3: 4.34573
  Sterimol/B4: 5.67281  Sterimol/L: 15.1445 
 
 Surface and Volume Properties
  Accessible surface: 520.461  Positive charged surface: 385.525  Negative charged surface: 129.934  Volume: 267.25
  Hydrophobic surface: 455.619  Hydrophilic surface: 64.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03024076
PUBCHEM-ZINC03620421