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NANOSIN-ZINC03909698

 MMsINC code: MMs02204039
Type: Ionized
Formula: C13H11N2O2S-
SMILES:   s1ccc(C)c1\C=N\Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C13H12N2O2S/c1-9-6-7-18-12(9)8-14-15-11-4-2-10(3-5-11)13(16)17/h2-8,15H,1H3,(H,16,17)/p-1/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -3.2039  SlogP: 1.86602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00330855  Sterimol/B1: 2.37447  Sterimol/B2: 2.37455  Sterimol/B3: 2.51454
  Sterimol/B4: 6.22717  Sterimol/L: 16.3534 
 
 Surface and Volume Properties
  Accessible surface: 485.458  Positive charged surface: 227.611  Negative charged surface: 257.846  Volume: 239.5
  Hydrophobic surface: 357.5  Hydrophilic surface: 127.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02204038
NANOSIN-ZINC03909698