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CHEMDIV-ZINC04758527

 MMsINC code: MMs00947636
Type: Neutral
Formula: C22H34N2O2S
SMILES:   S(=O)(=O)(N(CC1C(CC(=CC1C)C)C)C1CCCCC1)c1ccc(N)cc1
InChI:   InChI=1/C22H34N2O2S/c1-16-13-17(2)22(18(3)14-16)15-24(20-7-5-4-6-8-20)27(25,26)21-11-9-19(23)10-12-21/h9-13,17-18,20,22H,4-8,14-15,23H2,1-3H3/t17-,18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.592 g/mol  logS: -4.86135  SlogP: 4.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154674  Sterimol/B1: 2.28515  Sterimol/B2: 5.10157  Sterimol/B3: 6.43302
  Sterimol/B4: 6.78251  Sterimol/L: 16.427 
 
 Surface and Volume Properties
  Accessible surface: 624.176  Positive charged surface: 433.115  Negative charged surface: 191.062  Volume: 387.5
  Hydrophobic surface: 495.473  Hydrophilic surface: 128.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.