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CHEMDIV-ZINC06804096

 MMsINC code: MMs01031278
Type: Neutral
Formula: C20H26N2O2S
SMILES:   S(=O)(=O)(NC1CCCCC1Nc1cc(ccc1C)C)c1ccccc1
InChI:   InChI=1/C20H26N2O2S/c1-15-12-13-16(2)20(14-15)21-18-10-6-7-11-19(18)22-25(23,24)17-8-4-3-5-9-17/h3-5,8-9,12-14,18-19,21-22H,6-7,10-11H2,1-2H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.506 g/mol  logS: -4.40397  SlogP: 4.00504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171818  Sterimol/B1: 4.30519  Sterimol/B2: 4.51978  Sterimol/B3: 5.39613
  Sterimol/B4: 6.60539  Sterimol/L: 13.7257 
 
 Surface and Volume Properties
  Accessible surface: 581.068  Positive charged surface: 357.423  Negative charged surface: 223.645  Volume: 351.375
  Hydrophobic surface: 507.287  Hydrophilic surface: 73.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.