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NCID-ZINC01700391

 MMsINC code: MMs02330142
Type: Neutral
Formula: C4H11NO3S2
SMILES:   S(S(O)(=O)=O)CCN(C)C
InChI:   InChI=1/C4H11NO3S2/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)

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Potential Energy
Epot(MMFF94)=0.604182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.268 g/mol  logS: -0.61278  SlogP: -0.4817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177801  Sterimol/B1: 1.99762  Sterimol/B2: 3.35049  Sterimol/B3: 3.6539
  Sterimol/B4: 4.80175  Sterimol/L: 11.0116 
 
 Surface and Volume Properties
  Accessible surface: 348.78  Positive charged surface: 224.105  Negative charged surface: 124.675  Volume: 151.125
  Hydrophobic surface: 188.225  Hydrophilic surface: 160.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.