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PUBCHEM-ZINC05840858

 MMsINC code: MMs03410701
Type: Neutral
Formula: C21H19NO3S2
SMILES:   s1cc(-c2ccc(cc2)C(C)C)c(C(O)=O)c1NC(=O)\C=C/c1sccc1
InChI:   InChI=1/C21H19NO3S2/c1-13(2)14-5-7-15(8-6-14)17-12-27-20(19(17)21(24)25)22-18(23)10-9-16-4-3-11-26-16/h3-13H,1-2H3,(H,22,23)(H,24,25)/b10-9-

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Potential Energy
Epot(MMFF94)=113.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -7.53251  SlogP: 5.9501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299887  Sterimol/B1: 2.18796  Sterimol/B2: 3.87413  Sterimol/B3: 4.62624
  Sterimol/B4: 5.42493  Sterimol/L: 19.2725 
 
 Surface and Volume Properties
  Accessible surface: 651.527  Positive charged surface: 342.717  Negative charged surface: 308.81  Volume: 364.875
  Hydrophobic surface: 511.185  Hydrophilic surface: 140.342
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03410702
PUBCHEM-ZINC05840858