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MAYBRIDGE-ZINC01034867

 MMsINC code: MMs02151012
Type: Neutral
Formula: C20H20N2O3S2
SMILES:   s1cccc1-c1ccc(cc1)CNS(=O)(=O)c1cc2OCCN(c2cc1)C
InChI:   InChI=1/C20H20N2O3S2/c1-22-10-11-25-19-13-17(8-9-18(19)22)27(23,24)21-14-15-4-6-16(7-5-15)20-3-2-12-26-20/h2-9,12-13,21H,10-11,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -5.16632  SlogP: 3.9886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671065  Sterimol/B1: 2.5906  Sterimol/B2: 3.26663  Sterimol/B3: 5.77034
  Sterimol/B4: 7.35661  Sterimol/L: 19.1243 
 
 Surface and Volume Properties
  Accessible surface: 652.145  Positive charged surface: 372.55  Negative charged surface: 279.595  Volume: 359
  Hydrophobic surface: 545.052  Hydrophilic surface: 107.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.