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PUBCHEM-ZINC00322681

 MMsINC code: MMs02653886
Type: Neutral
Formula: C10H16N2O4S2
SMILES:   s1cc(nc1CN(S(=O)(=O)C)CCC)C(OC)=O
InChI:   InChI=1/C10H16N2O4S2/c1-4-5-12(18(3,14)15)6-9-11-8(7-17-9)10(13)16-2/h7H,4-6H2,1-3H3

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Potential Energy
Epot(MMFF94)=30.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.38 g/mol  logS: -1.00756  SlogP: 1.3677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618071  Sterimol/B1: 3.29639  Sterimol/B2: 3.30915  Sterimol/B3: 3.8445
  Sterimol/B4: 6.89172  Sterimol/L: 15.0735 
 
 Surface and Volume Properties
  Accessible surface: 503.101  Positive charged surface: 310.855  Negative charged surface: 192.246  Volume: 253.25
  Hydrophobic surface: 369.887  Hydrophilic surface: 133.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.