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PUBCHEM-ZINC02891582

 MMsINC code: MMs02955263
Type: Ionized
Formula: C20H12NO3S2-
SMILES:   S1\C(=C\c2c3c(cc4c2cccc4)cccc3)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C20H13NO3S2/c22-18(23)11-21-19(24)17(26-20(21)25)10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)16/h1-10H,11H2,(H,22,23)/p-1/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -8.25  SlogP: 2.9441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154122  Sterimol/B1: 2.63057  Sterimol/B2: 3.83817  Sterimol/B3: 5.12448
  Sterimol/B4: 9.74898  Sterimol/L: 13.8738 
 
 Surface and Volume Properties
  Accessible surface: 584.145  Positive charged surface: 240.056  Negative charged surface: 328.698  Volume: 331.125
  Hydrophobic surface: 370.371  Hydrophilic surface: 213.774
 
 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:


MMs02955262
PUBCHEM-ZINC02891582