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NCID-ZINC04429492

 MMsINC code: MMs02387513
Type: Neutral
Formula: C11H15N3O4S
SMILES:   S(=O)(=O)(N\N=C(\CCC(O)=O)/C)c1ccc(N)cc1
InChI:   InChI=1/C11H15N3O4S/c1-8(2-7-11(15)16)13-14-19(17,18)10-5-3-9(12)4-6-10/h3-6,14H,2,7,12H2,1H3,(H,15,16)/b13-8-

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Potential Energy
Epot(MMFF94)=65.2228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.324 g/mol  logS: -1.53146  SlogP: 0.7878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181988  Sterimol/B1: 2.3856  Sterimol/B2: 2.3982  Sterimol/B3: 6.03343
  Sterimol/B4: 7.35209  Sterimol/L: 13.5806 
 
 Surface and Volume Properties
  Accessible surface: 505.563  Positive charged surface: 286.726  Negative charged surface: 218.838  Volume: 248
  Hydrophobic surface: 259.385  Hydrophilic surface: 246.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02387514
NCID-ZINC04429492