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ENAMINE-ZINC03287468

 MMsINC code: MMs01351281
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S=C(NCC(C)=C)N\N=C\c1ccccc1C(O)=O
InChI:   InChI=1/C13H15N3O2S/c1-9(2)7-14-13(19)16-15-8-10-5-3-4-6-11(10)12(17)18/h3-6,8H,1,7H2,2H3,(H,17,18)(H2,14,16,19)/b15-8+

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Potential Energy
Epot(MMFF94)=51.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.12912  SlogP: 1.7589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398878  Sterimol/B1: 2.29627  Sterimol/B2: 3.63843  Sterimol/B3: 4.79537
  Sterimol/B4: 7.27571  Sterimol/L: 14.687 
 
 Surface and Volume Properties
  Accessible surface: 531.191  Positive charged surface: 300.659  Negative charged surface: 230.532  Volume: 263.875
  Hydrophobic surface: 283.234  Hydrophilic surface: 247.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01351282
ENAMINE-ZINC03287468