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PUBCHEM-ZINC05979722

 MMsINC code: MMs03475119
Type: Neutral
Formula: C14H16N4O3S2
SMILES:   s1cc(nc1NC(=O)CSc1ncc(cn1)C)CC(OCC)=O
InChI:   InChI=1/C14H16N4O3S2/c1-3-21-12(20)4-10-7-22-14(17-10)18-11(19)8-23-13-15-5-9(2)6-16-13/h5-7H,3-4,8H2,1-2H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=43.8674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.439 g/mol  logS: -4.46248  SlogP: 2.07789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0127899  Sterimol/B1: 2.42151  Sterimol/B2: 2.88231  Sterimol/B3: 3.46731
  Sterimol/B4: 7.59499  Sterimol/L: 20.894 
 
 Surface and Volume Properties
  Accessible surface: 632.422  Positive charged surface: 417.766  Negative charged surface: 214.656  Volume: 308.875
  Hydrophobic surface: 436.247  Hydrophilic surface: 196.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.