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PUBCHEM-ZINC03639952

 MMsINC code: MMs03030899
Type: Neutral
Formula: C14H11NO3S2
SMILES:   S1\C(=C\c2oc(cc2)-c2oc(C)c(c2)C)\C(=O)NC1=S
InChI:   InChI=1/C14H11NO3S2/c1-7-5-11(17-8(7)2)10-4-3-9(18-10)6-12-13(16)15-14(19)20-12/h3-6H,1-2H3,(H,15,16,19)/b12-6+

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Potential Energy
Epot(MMFF94)=38.4147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -6.532  SlogP: 3.64524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102262  Sterimol/B1: 2.42295  Sterimol/B2: 2.72317  Sterimol/B3: 3.32006
  Sterimol/B4: 7.72392  Sterimol/L: 15.7578 
 
 Surface and Volume Properties
  Accessible surface: 521.746  Positive charged surface: 251.3  Negative charged surface: 270.446  Volume: 263.25
  Hydrophobic surface: 334.559  Hydrophilic surface: 187.187
 
 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.