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IFLAB-ZINC04357252

 MMsINC code: MMs02046761
Type: Neutral
Formula: C20H23N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCc1ccccc1)c1ccccc1
InChI:   InChI=1/C20H23N3O5S/c24-19(21-14-16-8-3-1-4-9-16)20(25)22-15-18-23(12-7-13-28-18)29(26,27)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,21,24)(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -3.78546  SlogP: 1.1227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601361  Sterimol/B1: 3.59172  Sterimol/B2: 4.50915  Sterimol/B3: 5.27649
  Sterimol/B4: 7.15119  Sterimol/L: 18.2894 
 
 Surface and Volume Properties
  Accessible surface: 674.529  Positive charged surface: 412.993  Negative charged surface: 261.536  Volume: 375.625
  Hydrophobic surface: 541.554  Hydrophilic surface: 132.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.