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OTAVA-ZINC01220165

 MMsINC code: MMs02559483
Type: Ionized
Formula: C17H12NO3S2-
SMILES:   S1\C(=C\c2c3c(ccc2)cccc3)\C(=O)N(CCC(=O)[O-])C1=S
InChI:   InChI=1/C17H13NO3S2/c19-15(20)8-9-18-16(21)14(23-17(18)22)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,10H,8-9H2,(H,19,20)/p-1/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -6.25404  SlogP: 2.181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179753  Sterimol/B1: 2.44435  Sterimol/B2: 4.25009  Sterimol/B3: 4.89656
  Sterimol/B4: 6.73658  Sterimol/L: 13.8626 
 
 Surface and Volume Properties
  Accessible surface: 558.291  Positive charged surface: 240.447  Negative charged surface: 308.72  Volume: 300.875
  Hydrophobic surface: 330.167  Hydrophilic surface: 228.124
 
 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:


MMs02559482
OTAVA-ZINC01220165