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CHEMBRIDGE-ZINC00130336

 MMsINC code: MMs00590176
Type: Neutral
Formula: C15H15NO3S2
SMILES:   s1c2c(CCCCC2)c(C(O)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C15H15NO3S2/c17-13(11-7-4-8-20-11)16-14-12(15(18)19)9-5-2-1-3-6-10(9)21-14/h4,7-8H,1-3,5-6H2,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=66.1377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -4.69998  SlogP: 4.02894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287616  Sterimol/B1: 2.99851  Sterimol/B2: 3.15158  Sterimol/B3: 3.54108
  Sterimol/B4: 6.22676  Sterimol/L: 16.1671 
 
 Surface and Volume Properties
  Accessible surface: 525.272  Positive charged surface: 282.124  Negative charged surface: 243.148  Volume: 280.375
  Hydrophobic surface: 405.964  Hydrophilic surface: 119.308
 
 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


MMs00590177
CHEMBRIDGE-ZINC00130336