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IFLAB-ZINC02184757

 MMsINC code: MMs01988436
Type: Neutral
Formula: C21H20N2O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CCCC)c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C21H20N2O3S/c1-2-3-5-14-8-10-15(11-9-14)23-27(25,26)19-13-12-18-20-16(19)6-4-7-17(20)21(24)22-18/h4,6-13,23H,2-3,5H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -7.26867  SlogP: 4.54887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128005  Sterimol/B1: 4.04031  Sterimol/B2: 4.82078  Sterimol/B3: 5.17633
  Sterimol/B4: 5.77757  Sterimol/L: 17.1621 
 
 Surface and Volume Properties
  Accessible surface: 618.06  Positive charged surface: 364.433  Negative charged surface: 246.346  Volume: 348.75
  Hydrophobic surface: 439.091  Hydrophilic surface: 178.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.