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NCID-ZINC04783629

 MMsINC code: MMs02406050
Type: Ionized
Formula: C6H8NO2S2-
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)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=33.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.267 g/mol  logS: -2.98211  SlogP: -0.5846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190047  Sterimol/B1: 2.27459  Sterimol/B2: 3.10533  Sterimol/B3: 3.72203
  Sterimol/B4: 6.31242  Sterimol/L: 9.58622 
 
 Surface and Volume Properties
  Accessible surface: 349.193  Positive charged surface: 157.723  Negative charged surface: 191.469  Volume: 157.125
  Hydrophobic surface: 160.13  Hydrophilic surface: 189.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02406049
NCID-ZINC04783629