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CHEMDIV-ZINC06857719

MMsINC code: MMs01047422

Type: Neutral
Formula: C20H22N2O2S
SMILES:   S1c2c(N(CC1C)C(=O)CCC(=O)Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C20H22N2O2S/c1-14-7-9-16(10-8-14)21-19(23)11-12-20(24)22-13-15(2)25-18-6-4-3-5-17(18)22/h3-10,15H,11-13H2,1-2H3,(H,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -5.21262  SlogP: 4.24112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141231  Sterimol/B1: 2.92646  Sterimol/B2: 3.01424  Sterimol/B3: 5.03489
  Sterimol/B4: 6.05307  Sterimol/L: 19.3336 
 
 Surface and Volume Properties
  Accessible surface: 639.886  Positive charged surface: 392.475  Negative charged surface: 247.411  Volume: 343.5
  Hydrophobic surface: 524.753  Hydrophilic surface: 115.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.