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CHEMDIV-ZINC02954162

 MMsINC code: MMs00897767
Type: Neutral
Formula: C21H31N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(cc1)C)N1CCC2(OCCO2)CC1
InChI:   InChI=1/C21H31N3O5S/c1-17-2-4-18(5-3-17)16-22-20(25)19-6-10-23(11-7-19)30(26,27)24-12-8-21(9-13-24)28-14-15-29-21/h2-5,19H,6-16H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.88142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.561 g/mol  logS: -3.01316  SlogP: 1.67332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780928  Sterimol/B1: 3.30593  Sterimol/B2: 3.899  Sterimol/B3: 5.5187
  Sterimol/B4: 7.30963  Sterimol/L: 19.5486 
 
 Surface and Volume Properties
  Accessible surface: 709.908  Positive charged surface: 507.17  Negative charged surface: 202.738  Volume: 405.75
  Hydrophobic surface: 598.831  Hydrophilic surface: 111.077
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.