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CHEMDIV-ZINC06931536

 MMsINC code: MMs01063908
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C22H25N3O3S/c1-15-6-5-7-16(12-15)23-22(26)14-25(2)29(27,28)17-10-11-21-19(13-17)18-8-3-4-9-20(18)24-21/h5-7,10-13,24H,3-4,8-9,14H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.1475  SlogP: 3.61426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19199  Sterimol/B1: 2.17981  Sterimol/B2: 4.04272  Sterimol/B3: 5.16465
  Sterimol/B4: 10.0604  Sterimol/L: 14.239 
 
 Surface and Volume Properties
  Accessible surface: 626.765  Positive charged surface: 433.53  Negative charged surface: 190.44  Volume: 386
  Hydrophobic surface: 512.797  Hydrophilic surface: 113.968
 
 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.