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CHEMDIV-ZINC06931523

 MMsINC code: MMs01063907
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccccc1)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C22H25N3O3S/c1-25(15-22(26)23-14-16-7-3-2-4-8-16)29(27,28)17-11-12-21-19(13-17)18-9-5-6-10-20(18)24-21/h2-4,7-8,11-13,24H,5-6,9-10,14-15H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.61762  SlogP: 3.24994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367932  Sterimol/B1: 2.18473  Sterimol/B2: 3.69423  Sterimol/B3: 4.54804
  Sterimol/B4: 7.46099  Sterimol/L: 21.4071 
 
 Surface and Volume Properties
  Accessible surface: 697.497  Positive charged surface: 463.836  Negative charged surface: 228.171  Volume: 387.875
  Hydrophobic surface: 569.903  Hydrophilic surface: 127.594
 
 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.