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NCID-ZINC04783629

 MMsINC code: MMs02406049
Type: Neutral
Formula: C6H9NO2S2
SMILES:   SC(=S)N1CCCC1C(O)=O
InChI:   InChI=1/C6H9NO2S2/c8-5(9)4-2-1-3-7(4)6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=30.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.275 g/mol  logS: -2.72166  SlogP: 0.7501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176169  Sterimol/B1: 2.27249  Sterimol/B2: 3.09984  Sterimol/B3: 3.23571
  Sterimol/B4: 6.56934  Sterimol/L: 9.43613 
 
 Surface and Volume Properties
  Accessible surface: 353.055  Positive charged surface: 188.282  Negative charged surface: 164.773  Volume: 162.5
  Hydrophobic surface: 165.673  Hydrophilic surface: 187.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02406050
NCID-ZINC04783629