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CHEMBRIDGE-ZINC01770674

 MMsINC code: MMs00695959
Type: Neutral
Formula: C12H18N2O4S
SMILES:   s1cc(nc1NC(OCCCC)=O)CC(OCC)=O
InChI:   InChI=1/C12H18N2O4S/c1-3-5-6-18-12(16)14-11-13-9(8-19-11)7-10(15)17-4-2/h8H,3-7H2,1-2H3,(H,13,14,16)

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Potential Energy
Epot(MMFF94)=15.5428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.352 g/mol  logS: -3.10269  SlogP: 2.59727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0163547  Sterimol/B1: 2.96599  Sterimol/B2: 2.99355  Sterimol/B3: 3.08839
  Sterimol/B4: 6.29282  Sterimol/L: 19.9754 
 
 Surface and Volume Properties
  Accessible surface: 565.47  Positive charged surface: 395.439  Negative charged surface: 170.031  Volume: 264.25
  Hydrophobic surface: 396.693  Hydrophilic surface: 168.777
 
 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.