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ENAMINE-ZINC03552012

 MMsINC code: MMs01504071
Type: Neutral
Formula: C21H22N2O8S
SMILES:   S(Oc1ccc(cc1)C(OCC(=O)NC1CCCCC1)=O)(=O)(=O)c1cc([N+](=O)[O-]
)ccc1
InChI:   InChI=1/C21H22N2O8S/c24-20(22-16-5-2-1-3-6-16)14-30-21(25)15-9-11-18(12-10-15)31-32(28,29)19-8-4-7-17(13-19)23(26)27/h4,7-13,16H,1-3,5-6,14H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.479 g/mol  logS: -6.29788  SlogP: 2.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288049  Sterimol/B1: 2.097  Sterimol/B2: 4.63096  Sterimol/B3: 4.69141
  Sterimol/B4: 8.1344  Sterimol/L: 19.7193 
 
 Surface and Volume Properties
  Accessible surface: 718.053  Positive charged surface: 392.871  Negative charged surface: 325.182  Volume: 394
  Hydrophobic surface: 483.994  Hydrophilic surface: 234.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.