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NCID-ZINC05501934

 MMsINC code: MMs02468887
Type: Neutral
Formula: C2H7NO3S3
SMILES:   S(SS(O)(=O)=O)CCN
InChI:   InChI=1/C2H7NO3S3/c3-1-2-7-8-9(4,5)6/h1-3H2,(H,4,5,6)

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Potential Energy
Epot(MMFF94)=-7.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.28 g/mol  logS: -1.51005  SlogP: -0.4364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0777404  Sterimol/B1: 3.05162  Sterimol/B2: 3.11426  Sterimol/B3: 3.34034
  Sterimol/B4: 3.54612  Sterimol/L: 11.0544 
 
 Surface and Volume Properties
  Accessible surface: 333.316  Positive charged surface: 161.16  Negative charged surface: 172.156  Volume: 135.25
  Hydrophobic surface: 107.171  Hydrophilic surface: 226.145
 
 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.