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CHEMDIV-ZINC02960142

 MMsINC code: MMs00898613
Type: Neutral
Formula: C20H27N3O5S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)N1CCC2(OCCO2)CC1)(C)C
InChI:   InChI=1/C20H27N3O5S/c1-19(2,13-17-21-15-5-3-4-6-16(15)29(25,26)22-17)14-18(24)23-9-7-20(8-10-23)27-11-12-28-20/h3-6H,7-14H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.518 g/mol  logS: -4.18828  SlogP: 2.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038824  Sterimol/B1: 2.44042  Sterimol/B2: 4.34167  Sterimol/B3: 5.15131
  Sterimol/B4: 5.16099  Sterimol/L: 19.7487 
 
 Surface and Volume Properties
  Accessible surface: 647.542  Positive charged surface: 436.92  Negative charged surface: 210.622  Volume: 378.375
  Hydrophobic surface: 492.055  Hydrophilic surface: 155.487
 
 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.