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PUBCHEM-ZINC02920438

 MMsINC code: MMs02959741
Type: Neutral
Formula: C23H17NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2cc(ccc2)C(O)=O)\C(=O)N(c2ccc(cc2C)C)C1=S
InChI:   InChI=1/C23H17NO4S2/c1-13-6-8-18(14(2)10-13)24-21(25)20(30-23(24)29)12-17-7-9-19(28-17)15-4-3-5-16(11-15)22(26)27/h3-12H,1-2H3,(H,26,27)/b20-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.524 g/mol  logS: -8.81235  SlogP: 5.66744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408723  Sterimol/B1: 3.57058  Sterimol/B2: 4.85266  Sterimol/B3: 5.57511
  Sterimol/B4: 6.72614  Sterimol/L: 19.6732 
 
 Surface and Volume Properties
  Accessible surface: 688.926  Positive charged surface: 334.866  Negative charged surface: 354.06  Volume: 388.25
  Hydrophobic surface: 478.74  Hydrophilic surface: 210.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02959742
PUBCHEM-ZINC02920438