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PUBCHEM-ZINC00326842

 MMsINC code: MMs02655275
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CCCCC1)C(=O)C
InChI:   InChI=1/C14H21N3O2S/c1-11(18)17(9-12-5-3-2-4-6-12)10-13(19)16-14-15-7-8-20-14/h7-8,12H,2-6,9-10H2,1H3,(H,15,16,19)

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Potential Energy
Epot(MMFF94)=50.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -3.30665  SlogP: 2.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109897  Sterimol/B1: 2.54784  Sterimol/B2: 3.26061  Sterimol/B3: 4.40264
  Sterimol/B4: 7.25049  Sterimol/L: 15.6357 
 
 Surface and Volume Properties
  Accessible surface: 530.84  Positive charged surface: 360.794  Negative charged surface: 170.046  Volume: 280.875
  Hydrophobic surface: 433.623  Hydrophilic surface: 97.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.