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CHEMDIV-ZINC02907910

MMsINC code: MMs00888854

Type: Neutral
Formula: C20H20N2O2S
SMILES:   S(=O)(=O)(NCC(Nc1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H20N2O2S/c23-25(24,19-14-8-3-9-15-19)21-16-20(17-10-4-1-5-11-17)22-18-12-6-2-7-13-18/h1-15,20-22H,16H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.2189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.58156  SlogP: 3.9138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153129  Sterimol/B1: 2.43481  Sterimol/B2: 3.3859  Sterimol/B3: 5.61072
  Sterimol/B4: 9.28356  Sterimol/L: 15.2152 
 
 Surface and Volume Properties
  Accessible surface: 619.785  Positive charged surface: 320.034  Negative charged surface: 299.751  Volume: 337.625
  Hydrophobic surface: 537.245  Hydrophilic surface: 82.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.