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OTAVA-ZINC05548595

 MMsINC code: MMs02599522
Type: Neutral
Formula: C11H13N3O2S
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)/b13-7-

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Potential Energy
Epot(MMFF94)=71.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -3.20605  SlogP: 1.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00984538  Sterimol/B1: 2.40373  Sterimol/B2: 2.47133  Sterimol/B3: 2.82171
  Sterimol/B4: 7.02568  Sterimol/L: 14.6261 
 
 Surface and Volume Properties
  Accessible surface: 481.221  Positive charged surface: 293.47  Negative charged surface: 187.751  Volume: 229.625
  Hydrophobic surface: 249.003  Hydrophilic surface: 232.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02599523
OTAVA-ZINC05548595