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PUBCHEM-ZINC02959778

 MMsINC code: MMs02967229
Type: Neutral
Formula: C15H21N3OS
SMILES:   S=C1Nc2ncccc2C(=O)N1CC(CCCC)CC
InChI:   InChI=1/C15H21N3OS/c1-3-5-7-11(4-2)10-18-14(19)12-8-6-9-16-13(12)17-15(18)20/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,16,17,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=37.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.419 g/mol  logS: -4.91162  SlogP: 3.4506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147355  Sterimol/B1: 2.48014  Sterimol/B2: 2.6119  Sterimol/B3: 6.2556
  Sterimol/B4: 8.47644  Sterimol/L: 14.0118 
 
 Surface and Volume Properties
  Accessible surface: 532.376  Positive charged surface: 353.76  Negative charged surface: 178.616  Volume: 287.625
  Hydrophobic surface: 359.305  Hydrophilic surface: 173.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.