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ASINEX-ZINC00054090

 MMsINC code: MMs00066003
Type: Neutral
Formula: C8H9NO2S2
SMILES:   S1CC(NC1c1sccc1)C(O)=O
InChI:   InChI=1/C8H9NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)/t5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=31.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.297 g/mol  logS: -1.94934  SlogP: 1.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776655  Sterimol/B1: 2.68182  Sterimol/B2: 3.44615  Sterimol/B3: 3.71213
  Sterimol/B4: 3.78669  Sterimol/L: 12.7425 
 
 Surface and Volume Properties
  Accessible surface: 392.68  Positive charged surface: 201.742  Negative charged surface: 190.938  Volume: 181.375
  Hydrophobic surface: 241.104  Hydrophilic surface: 151.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00066004
ASINEX-ZINC00054090