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IBS-ZINC02427786

 MMsINC code: MMs01860722
Type: Neutral
Formula: C14H15N3O3S
SMILES:   S(\C(=C/c1ccccc1OCC)\C(O)=O)c1nc([nH]n1)C
InChI:   InChI=1/C14H15N3O3S/c1-3-20-11-7-5-4-6-10(11)8-12(13(18)19)21-14-15-9(2)16-17-14/h4-8H,3H2,1-2H3,(H,18,19)(H,15,16,17)/b12-8-

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Potential Energy
Epot(MMFF94)=80.3885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -4.31151  SlogP: 2.72962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251663  Sterimol/B1: 2.34596  Sterimol/B2: 3.08008  Sterimol/B3: 6.33086
  Sterimol/B4: 7.39057  Sterimol/L: 14.1011 
 
 Surface and Volume Properties
  Accessible surface: 556.922  Positive charged surface: 347.302  Negative charged surface: 209.62  Volume: 276.625
  Hydrophobic surface: 373.58  Hydrophilic surface: 183.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01860723
IBS-ZINC02427786