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PUBCHEM-ZINC02991725

 MMsINC code: MMs02976292
Type: Ionized
Formula: C18H12NO3S2-
SMILES:   S1\C(=C\c2cc(ccc2)C(=O)[O-])\C(=O)N(Cc2ccccc2)C1=S
InChI:   InChI=1/C18H13NO3S2/c20-16-15(10-13-7-4-8-14(9-13)17(21)22)24-18(23)19(16)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,21,22)/p-1/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -6.2357  SlogP: 2.7179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580609  Sterimol/B1: 3.05611  Sterimol/B2: 3.60688  Sterimol/B3: 4.64736
  Sterimol/B4: 6.38548  Sterimol/L: 17.1731 
 
 Surface and Volume Properties
  Accessible surface: 573.668  Positive charged surface: 253.288  Negative charged surface: 320.38  Volume: 314.75
  Hydrophobic surface: 352.297  Hydrophilic surface: 221.371
 
 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:


MMs02976291
PUBCHEM-ZINC02991725