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CHEMDIV-ZINC03038903

 MMsINC code: MMs00906526
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(=O)NC1CCCC1)Cc1ccccc1C
InChI:   InChI=1/C22H24N2O2S/c1-15-6-2-3-7-17(15)13-24-19-12-16(10-11-20(19)27-14-21(24)25)22(26)23-18-8-4-5-9-18/h2-3,6-7,10-12,18H,4-5,8-9,13-14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -5.99509  SlogP: 4.57272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106757  Sterimol/B1: 2.00278  Sterimol/B2: 3.18648  Sterimol/B3: 6.63424
  Sterimol/B4: 9.01336  Sterimol/L: 15.4101 
 
 Surface and Volume Properties
  Accessible surface: 642.814  Positive charged surface: 395.226  Negative charged surface: 247.587  Volume: 366.25
  Hydrophobic surface: 532.666  Hydrophilic surface: 110.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.