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PUBCHEM-ZINC05817759

 MMsINC code: MMs03397025
Type: Neutral
Formula: C16H17N3O4S
SMILES:   S=C1NC(=O)C(\C=N\c2cc(ccc2)C(O)=O)=C(O)N1C(CC)C
InChI:   InChI=1/C16H17N3O4S/c1-3-9(2)19-14(21)12(13(20)18-16(19)24)8-17-11-6-4-5-10(7-11)15(22)23/h4-9,21H,3H2,1-2H3,(H,22,23)(H,18,20,24)/b17-8+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=53.436 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: 0.0701677  Sterimol/B1: 2.04061  Sterimol/B2: 3.52326  Sterimol/B3: 5.75951
  Sterimol/B4: 5.94143  Sterimol/L: 16.8289 
 
 Surface and Volume Properties
  Accessible surface: 577.663  Positive charged surface: 334.869  Negative charged surface: 242.794  Volume: 311.875
  Hydrophobic surface: 282.004  Hydrophilic surface: 295.659
 
 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


MMs03397026
PUBCHEM-ZINC05817759