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PUBCHEM-ZINC06361517

 MMsINC code: MMs03687010
Type: Ionized
Formula: C8H14N3O5S-
SMILES:   S(CC([NH3+])C(=O)[O-])C1NOC(C1)C(N)C(=O)[O-]
InChI:   InChI=1/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/p-1/t3-,4+,5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.282 g/mol  logS: -0.5246  SlogP: -5.2232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11496  Sterimol/B1: 2.1905  Sterimol/B2: 3.34104  Sterimol/B3: 3.75744
  Sterimol/B4: 5.85582  Sterimol/L: 13.1748 
 
 Surface and Volume Properties
  Accessible surface: 433.017  Positive charged surface: 248.673  Negative charged surface: 184.344  Volume: 214
  Hydrophobic surface: 133.717  Hydrophilic surface: 299.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03687009
PUBCHEM-ZINC06361517