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PUBCHEM-ZINC06568058

 MMsINC code: MMs03802002
Type: Neutral
Formula: C16H19N3OS
SMILES:   SC1=N\C(=C\c2ccccc2)\C(=O)N1CN1CCCCC1
InChI:   InChI=1/C16H19N3OS/c20-15-14(11-13-7-3-1-4-8-13)17-16(21)19(15)12-18-9-5-2-6-10-18/h1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,17,21)/b14-11+

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Potential Energy
Epot(MMFF94)=45.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.414 g/mol  logS: -4.02927  SlogP: 2.5989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760955  Sterimol/B1: 2.42203  Sterimol/B2: 3.42125  Sterimol/B3: 3.8369
  Sterimol/B4: 8.01897  Sterimol/L: 15.1277 
 
 Surface and Volume Properties
  Accessible surface: 539.366  Positive charged surface: 353.783  Negative charged surface: 185.583  Volume: 290.375
  Hydrophobic surface: 449.886  Hydrophilic surface: 89.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.