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CHEMSTAR-ZINC00141316

 MMsINC code: MMs01073173
Type: Neutral
Formula: C15H11NO3S2
SMILES:   s1cccc1S(=O)(=O)\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C15H11NO3S2/c17-14-8-7-11-4-1-2-5-12(11)13(14)10-16-21(18,19)15-6-3-9-20-15/h1-10,17H/b16-10+

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Potential Energy
Epot(MMFF94)=77.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -5.01365  SlogP: 3.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307921  Sterimol/B1: 3.26523  Sterimol/B2: 3.50964  Sterimol/B3: 3.95201
  Sterimol/B4: 5.94875  Sterimol/L: 16.1409 
 
 Surface and Volume Properties
  Accessible surface: 525.156  Positive charged surface: 225.258  Negative charged surface: 288.827  Volume: 268.875
  Hydrophobic surface: 414.128  Hydrophilic surface: 111.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.