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PUBCHEM-ZINC06274461

 MMsINC code: MMs03653117
Type: Neutral
Formula: C13H19N3O4S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCC(OC)=O)CC
InChI:   InChI=1/C13H19N3O4S/c1-3-16(11(18)5-4-6-12(19)20-2)9-10(17)15-13-14-7-8-21-13/h7-8H,3-6,9H2,1-2H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=44.8836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.378 g/mol  logS: -1.82591  SlogP: 1.2734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491073  Sterimol/B1: 2.20766  Sterimol/B2: 3.02727  Sterimol/B3: 3.80831
  Sterimol/B4: 8.7239  Sterimol/L: 18.7076 
 
 Surface and Volume Properties
  Accessible surface: 574.745  Positive charged surface: 402.836  Negative charged surface: 171.909  Volume: 287.125
  Hydrophobic surface: 410.919  Hydrophilic surface: 163.826
 
 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.