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PUBCHEM-ZINC05817721

 MMsINC code: MMs03396982
Type: Neutral
Formula: C16H17N3O4S
SMILES:   S=C1NC(=O)C(\C=N\c2ccccc2C(O)=O)=C(O)N1C(CC)C
InChI:   InChI=1/C16H17N3O4S/c1-3-9(2)19-14(21)11(13(20)18-16(19)24)8-17-12-7-5-4-6-10(12)15(22)23/h4-9,21H,3H2,1-2H3,(H,22,23)(H,18,20,24)/b17-8+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=72.6968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -4.52861  SlogP: 2.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086277  Sterimol/B1: 1.969  Sterimol/B2: 3.76892  Sterimol/B3: 5.62509
  Sterimol/B4: 6.05564  Sterimol/L: 14.7857 
 
 Surface and Volume Properties
  Accessible surface: 563.163  Positive charged surface: 336.144  Negative charged surface: 227.019  Volume: 309
  Hydrophobic surface: 292.257  Hydrophilic surface: 270.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03396983
PUBCHEM-ZINC05817721