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NCID-ZINC01672021

 MMsINC code: MMs02308119
Type: Neutral
Formula: C10H11NO2S2
SMILES:   S(CCC(O)=O)C(=S)Nc1ccccc1
InChI:   InChI=1/C10H11NO2S2/c12-9(13)6-7-15-10(14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)

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Potential Energy
Epot(MMFF94)=55.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.335 g/mol  logS: -3.74753  SlogP: 2.5913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024429  Sterimol/B1: 2.73419  Sterimol/B2: 3.00033  Sterimol/B3: 3.2188
  Sterimol/B4: 4.52931  Sterimol/L: 15.4904 
 
 Surface and Volume Properties
  Accessible surface: 448.344  Positive charged surface: 234.291  Negative charged surface: 214.053  Volume: 214.625
  Hydrophobic surface: 242.811  Hydrophilic surface: 205.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02308120
NCID-ZINC01672021