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PUBCHEM-ZINC04831613

 MMsINC code: MMs03177305
Type: Ionized
Formula: C5H8NO2S3+
SMILES:   S1SC(=S)C(C(OC)=O)C1[NH3+]
InChI:   InChI=1/C5H7NO2S3/c1-8-4(7)2-3(6)10-11-5(2)9/h2-3H,6H2,1H3/p+1/t2-,3+/m1/s1

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Potential Energy
Epot(MMFF94)=-14.1586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.322 g/mol  logS: -3.188  SlogP: 0.066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170178  Sterimol/B1: 2.77315  Sterimol/B2: 3.45646  Sterimol/B3: 3.87716
  Sterimol/B4: 6.13216  Sterimol/L: 9.51811 
 
 Surface and Volume Properties
  Accessible surface: 363.011  Positive charged surface: 188.986  Negative charged surface: 174.024  Volume: 164.5
  Hydrophobic surface: 170.524  Hydrophilic surface: 192.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03177304
PUBCHEM-ZINC04831613