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ENAMINE-ZINC03448489

 MMsINC code: MMs01448893
Type: Neutral
Formula: C21H19N3O6S
SMILES:   S1(=O)(=O)N=C(NCCCC(OCCN2C(=O)c3c(cccc3)C2=O)=O)c2c1cccc2
InChI:   InChI=1/C21H19N3O6S/c25-18(30-13-12-24-20(26)14-6-1-2-7-15(14)21(24)27)10-5-11-22-19-16-8-3-4-9-17(16)31(28,29)23-19/h1-4,6-9H,5,10-13H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.464 g/mol  logS: -4.86328  SlogP: 1.3447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0473474  Sterimol/B1: 2.53599  Sterimol/B2: 3.16021  Sterimol/B3: 5.89962
  Sterimol/B4: 7.74855  Sterimol/L: 20.3681 
 
 Surface and Volume Properties
  Accessible surface: 716.402  Positive charged surface: 399.314  Negative charged surface: 317.088  Volume: 379.125
  Hydrophobic surface: 499.961  Hydrophilic surface: 216.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.