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PUBCHEM-ZINC06535114

 MMsINC code: MMs03786349
Type: Neutral
Formula: C16H19N3O2S
SMILES:   SC1=N\C(=C\c2ccc(O)cc2)\C(=O)N1CN1CCCCC1
InChI:   InChI=1/C16H19N3O2S/c20-13-6-4-12(5-7-13)10-14-15(21)19(16(22)17-14)11-18-8-2-1-3-9-18/h4-7,10,20H,1-3,8-9,11H2,(H,17,22)/b14-10+

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Potential Energy
Epot(MMFF94)=47.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -3.66732  SlogP: 2.3045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072056  Sterimol/B1: 2.82856  Sterimol/B2: 4.00696  Sterimol/B3: 4.42092
  Sterimol/B4: 6.58392  Sterimol/L: 15.1257 
 
 Surface and Volume Properties
  Accessible surface: 553.236  Positive charged surface: 368.798  Negative charged surface: 184.438  Volume: 297.5
  Hydrophobic surface: 413.613  Hydrophilic surface: 139.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.