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NIH-ZINC04195802

 MMsINC code: MMs02533351
Type: Neutral
Formula: C21H31N3O6S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)N1CCN(CC1)C(OCC)=O)c1cc(ccc1OC)C
InChI:   InChI=1/C21H31N3O6S/c1-4-30-21(26)23-12-10-22(11-13-23)20(25)17-6-5-9-24(15-17)31(27,28)19-14-16(2)7-8-18(19)29-3/h7-8,14,17H,4-6,9-13,15H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.56 g/mol  logS: -2.81763  SlogP: 1.70502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416053  Sterimol/B1: 3.34698  Sterimol/B2: 4.65889  Sterimol/B3: 4.69513
  Sterimol/B4: 6.8267  Sterimol/L: 20.9765 
 
 Surface and Volume Properties
  Accessible surface: 737.426  Positive charged surface: 534.531  Negative charged surface: 202.895  Volume: 418.125
  Hydrophobic surface: 598.92  Hydrophilic surface: 138.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.