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IFLAB-ZINC04247303

 MMsINC code: MMs02028603
Type: Neutral
Formula: C15H11NO2S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C)\C(=S)NC1=O
InChI:   InChI=1/C15H11NO2S2/c1-9-2-4-10(5-3-9)12-7-6-11(18-12)8-13-14(19)16-15(17)20-13/h2-8H,1H3,(H,16,17,19)/b13-8+

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Potential Energy
Epot(MMFF94)=75.9809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -6.96461  SlogP: 4.37972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274665  Sterimol/B1: 2.96803  Sterimol/B2: 3.324  Sterimol/B3: 3.6487
  Sterimol/B4: 6.41811  Sterimol/L: 15.4062 
 
 Surface and Volume Properties
  Accessible surface: 506.436  Positive charged surface: 240.489  Negative charged surface: 265.947  Volume: 267.375
  Hydrophobic surface: 325.903  Hydrophilic surface: 180.533
 
 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.