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NCID-ZINC05049613

 MMsINC code: MMs02433336
Type: Neutral
Formula: C13H23N3O6S
SMILES:   S(C(N1C=C(C)C(=O)NC1=O)C(N)C(O)C(O)C(O)CO)CC
InChI:   InChI=1/C13H23N3O6S/c1-3-23-12(8(14)10(20)9(19)7(18)5-17)16-4-6(2)11(21)15-13(16)22/h4,7-10,12,17-20H,3,5,14H2,1-2H3,(H,15,21,22)/t7-,8+,9-,10+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.408 g/mol  logS: -0.40503  SlogP: -2.0765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955925  Sterimol/B1: 1.99258  Sterimol/B2: 2.39133  Sterimol/B3: 4.70245
  Sterimol/B4: 9.18937  Sterimol/L: 15.9555 
 
 Surface and Volume Properties
  Accessible surface: 542.941  Positive charged surface: 353.905  Negative charged surface: 189.036  Volume: 302.75
  Hydrophobic surface: 248.678  Hydrophilic surface: 294.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.