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CHEMBRIDGE-ZINC04819800

 MMsINC code: MMs00791793
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)=48.6909 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: 0.0805051  Sterimol/B1: 2.95009  Sterimol/B2: 3.24934  Sterimol/B3: 4.30883
  Sterimol/B4: 8.27907  Sterimol/L: 14.1029 
 
 Surface and Volume Properties
  Accessible surface: 526.837  Positive charged surface: 223.427  Negative charged surface: 303.41  Volume: 313.875
  Hydrophobic surface: 321.809  Hydrophilic surface: 205.028
 
 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:


MMs00791792
CHEMBRIDGE-ZINC04819800