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CHEMDIV-ZINC02477405

 MMsINC code: MMs00879876
Type: Neutral
Formula: C13H15N3O4S
SMILES:   s1c2N=CN(CC(=O)NCCC)C(=O)c2c(C)c1C(O)=O
InChI:   InChI=1/C13H15N3O4S/c1-3-4-14-8(17)5-16-6-15-11-9(12(16)18)7(2)10(21-11)13(19)20/h6H,3-5H2,1-2H3,(H,14,17)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.346 g/mol  logS: -2.93109  SlogP: 1.39652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511113  Sterimol/B1: 2.53832  Sterimol/B2: 2.88461  Sterimol/B3: 4.4108
  Sterimol/B4: 5.77987  Sterimol/L: 18.1009 
 
 Surface and Volume Properties
  Accessible surface: 527.708  Positive charged surface: 330.462  Negative charged surface: 197.246  Volume: 268.75
  Hydrophobic surface: 307.601  Hydrophilic surface: 220.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00879877
CHEMDIV-ZINC02477405