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PUBCHEM-ZINC01845540

 MMsINC code: MMs02823802
Type: Neutral
Formula: C5H13NO3S2
SMILES:   S(S(O)(=O)=O)CCNC(C)C
InChI:   InChI=1/C5H13NO3S2/c1-5(2)6-3-4-10-11(7,8)9/h5-6H,3-4H2,1-2H3,(H,7,8,9)

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Potential Energy
Epot(MMFF94)=-11.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.295 g/mol  logS: -1.13625  SlogP: -0.0453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974456  Sterimol/B1: 2.06496  Sterimol/B2: 2.73797  Sterimol/B3: 3.16032
  Sterimol/B4: 5.578  Sterimol/L: 12.0998 
 
 Surface and Volume Properties
  Accessible surface: 382.434  Positive charged surface: 217.903  Negative charged surface: 164.531  Volume: 168.5
  Hydrophobic surface: 170.033  Hydrophilic surface: 212.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.