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APOLLO-ZINC02380522

 MMsINC code: MMs00051593
Type: Neutral
Formula: C13H15NO3S2
SMILES:   S(=O)(=O)(NCCSCc1occc1)c1ccccc1
InChI:   InChI=1/C13H15NO3S2/c15-19(16,13-6-2-1-3-7-13)14-8-10-18-11-12-5-4-9-17-12/h1-7,9,14H,8,10-11H2

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Potential Energy
Epot(MMFF94)=23.9637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.399 g/mol  logS: -3.73421  SlogP: 2.7577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592031  Sterimol/B1: 2.41733  Sterimol/B2: 3.12494  Sterimol/B3: 4.24764
  Sterimol/B4: 6.74667  Sterimol/L: 16.2454 
 
 Surface and Volume Properties
  Accessible surface: 537.379  Positive charged surface: 272.086  Negative charged surface: 265.293  Volume: 265
  Hydrophobic surface: 406.677  Hydrophilic surface: 130.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.