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OTAVA-ZINC00966993

 MMsINC code: MMs02558676
Type: Ionized
Formula: C16H10NO3S2-
SMILES:   S1\C(=C/c2c3c(ccc2)cccc3)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C16H11NO3S2/c18-14(19)9-17-15(20)13(22-16(17)21)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2,(H,18,19)/p-1/b13-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -6.37212  SlogP: 1.7909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593559  Sterimol/B1: 3.14823  Sterimol/B2: 3.71908  Sterimol/B3: 4.95721
  Sterimol/B4: 7.01167  Sterimol/L: 15.8602 
 
 Surface and Volume Properties
  Accessible surface: 523.608  Positive charged surface: 215.386  Negative charged surface: 299.669  Volume: 285.375
  Hydrophobic surface: 304.594  Hydrophilic surface: 219.014
 
 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:


MMs02558675
OTAVA-ZINC00966993