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CHEMDIV-ZINC01219039

 MMsINC code: MMs00864500
Type: Neutral
Formula: C22H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N(CC)CC)c1NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C22H28N2O2S/c1-5-24(6-2)22(26)19-17-11-10-15(4)13-18(17)27-21(19)23-20(25)16-9-7-8-14(3)12-16/h7-9,12,15H,5-6,10-11,13H2,1-4H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -6.09239  SlogP: 4.91556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590604  Sterimol/B1: 2.53351  Sterimol/B2: 5.19671  Sterimol/B3: 5.82565
  Sterimol/B4: 7.36766  Sterimol/L: 17.7586 
 
 Surface and Volume Properties
  Accessible surface: 643.73  Positive charged surface: 421.85  Negative charged surface: 221.881  Volume: 383.625
  Hydrophobic surface: 539.517  Hydrophilic surface: 104.213
 
 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.