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CHEMDIV-ZINC06929285

 MMsINC code: MMs01063705
Type: Neutral
Formula: C20H20N2O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C20H20N2O3S/c1-13(23)14-6-8-15(9-7-14)22-26(24,25)16-10-11-20-18(12-16)17-4-2-3-5-19(17)21-20/h6-12,21-22H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -4.7377  SlogP: 4.05004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10884  Sterimol/B1: 2.35491  Sterimol/B2: 4.06041  Sterimol/B3: 4.36133
  Sterimol/B4: 7.93663  Sterimol/L: 16.8121 
 
 Surface and Volume Properties
  Accessible surface: 609.173  Positive charged surface: 372.129  Negative charged surface: 230.771  Volume: 336
  Hydrophobic surface: 458.679  Hydrophilic surface: 150.494
 
 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.