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PUBCHEM-ZINC06591954

 MMsINC code: MMs03810815
Type: Neutral
Formula: C14H23N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)COC)CCCCCC
InChI:   InChI=1/C14H23N3O3S/c1-3-4-5-6-8-17(13(19)11-20-2)10-12(18)16-14-15-7-9-21-14/h7,9H,3-6,8,10-11H2,1-2H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=57.5286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.422 g/mol  logS: -3.3422  SlogP: 2.1369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640276  Sterimol/B1: 2.18957  Sterimol/B2: 3.71323  Sterimol/B3: 3.73311
  Sterimol/B4: 9.88892  Sterimol/L: 17.8713 
 
 Surface and Volume Properties
  Accessible surface: 604.825  Positive charged surface: 444.178  Negative charged surface: 160.647  Volume: 303.75
  Hydrophobic surface: 470.437  Hydrophilic surface: 134.388
 
 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.