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PUBCHEM-ZINC05979342

 MMsINC code: MMs03474738
Type: Neutral
Formula: C15H21N3O5S
SMILES:   S(CC(NC(=O)C)C(=O)N(CCO)CC)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H21N3O5S/c1-3-17(7-8-19)15(21)14(16-11(2)20)10-24-13-6-4-5-12(9-13)18(22)23/h4-6,9,14,19H,3,7-8,10H2,1-2H3,(H,16,20)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.415 g/mol  logS: -3.56769  SlogP: 1.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193762  Sterimol/B1: 2.28247  Sterimol/B2: 3.12715  Sterimol/B3: 7.36349
  Sterimol/B4: 7.51463  Sterimol/L: 15.5352 
 
 Surface and Volume Properties
  Accessible surface: 595.471  Positive charged surface: 349.05  Negative charged surface: 246.421  Volume: 322.125
  Hydrophobic surface: 374.562  Hydrophilic surface: 220.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.