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TOSLAB-ZINC03764925

 MMsINC code: MMs03948363
Type: Ionized
Formula: C11H12N3O3S-
SMILES:   S(N=Nc1ccccc1)CC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C11H13N3O3S/c1-8(15)12-10(11(16)17)7-18-14-13-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,15)(H,16,17)/p-1/b14-13+/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.301 g/mol  logS: -2.99384  SlogP: 0.6731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167441  Sterimol/B1: 2.46742  Sterimol/B2: 3.25185  Sterimol/B3: 4.77901
  Sterimol/B4: 6.80207  Sterimol/L: 13.849 
 
 Surface and Volume Properties
  Accessible surface: 458.575  Positive charged surface: 214.615  Negative charged surface: 243.959  Volume: 238.25
  Hydrophobic surface: 337.46  Hydrophilic surface: 121.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03948362
TOSLAB-ZINC03764925