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ENAMINE-ZINC06344540

 MMsINC code: MMs01662004
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)Nc1c2c(nccc2)ccc1)c1ccccc1
InChI:   InChI=1/C21H21N3O3S/c25-21(23-19-12-6-11-18-17(19)10-7-14-22-18)20-13-4-5-15-24(20)28(26,27)16-8-2-1-3-9-16/h1-3,6-12,14,20H,4-5,13,15H2,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.63756  SlogP: 3.4167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125569  Sterimol/B1: 2.38452  Sterimol/B2: 4.18726  Sterimol/B3: 4.65188
  Sterimol/B4: 8.77375  Sterimol/L: 15.2542 
 
 Surface and Volume Properties
  Accessible surface: 596.163  Positive charged surface: 369.183  Negative charged surface: 222.978  Volume: 357
  Hydrophobic surface: 518.739  Hydrophilic surface: 77.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.