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PUBCHEM-ZINC06022521

 MMsINC code: MMs03497820
Type: Neutral
Formula: C13H17N3O5S
SMILES:   S(CC(NC(=O)C)C(=O)NCCO)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H17N3O5S/c1-9(18)15-12(13(19)14-5-6-17)8-22-11-4-2-3-10(7-11)16(20)21/h2-4,7,12,17H,5-6,8H2,1H3,(H,14,19)(H,15,18)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.361 g/mol  logS: -3.34647  SlogP: 0.3001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844207  Sterimol/B1: 1.969  Sterimol/B2: 3.28026  Sterimol/B3: 4.1139
  Sterimol/B4: 9.14268  Sterimol/L: 16.1477 
 
 Surface and Volume Properties
  Accessible surface: 573.066  Positive charged surface: 328.909  Negative charged surface: 244.158  Volume: 282.625
  Hydrophobic surface: 341.902  Hydrophilic surface: 231.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.