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OTAVA-ZINC05548595

 MMsINC code: MMs02599523
Type: Ionized
Formula: C11H12N3O2S-
SMILES:   S\C(=N\N=C/c1ccc(cc1)C(=O)[O-])\NCC
InChI:   InChI=1/C11H13N3O2S/c1-2-12-11(17)14-13-7-8-3-5-9(6-4-8)10(15)16/h3-7H,2H2,1H3,(H,15,16)(H2,12,14,17)/p-1/b13-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -3.4665  SlogP: 0.2793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029817  Sterimol/B1: 2.44185  Sterimol/B2: 3.16135  Sterimol/B3: 3.23076
  Sterimol/B4: 6.49594  Sterimol/L: 15.0518 
 
 Surface and Volume Properties
  Accessible surface: 483.582  Positive charged surface: 269.311  Negative charged surface: 214.271  Volume: 231
  Hydrophobic surface: 256.557  Hydrophilic surface: 227.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02599522
OTAVA-ZINC05548595