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OTAVA-ZINC04341278

 MMsINC code: MMs02583622
Type: Ionized
Formula: C20H16NO3S2-
SMILES:   S1\C(=C\c2ccc(cc2)C(C)C)\C(=O)N(c2cc(ccc2)C(=O)[O-])C1=S
InChI:   InChI=1/C20H17NO3S2/c1-12(2)14-8-6-13(7-9-14)10-17-18(22)21(20(25)26-17)16-5-3-4-15(11-16)19(23)24/h3-12H,1-2H3,(H,23,24)/p-1/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -7.79602  SlogP: 3.5793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627616  Sterimol/B1: 2.84281  Sterimol/B2: 3.73381  Sterimol/B3: 4.69731
  Sterimol/B4: 6.70301  Sterimol/L: 17.5788 
 
 Surface and Volume Properties
  Accessible surface: 629.813  Positive charged surface: 298.042  Negative charged surface: 331.771  Volume: 351.875
  Hydrophobic surface: 376.126  Hydrophilic surface: 253.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02583621
OTAVA-ZINC04341278