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NIH-ZINC04100977

 MMsINC code: MMs02531236
Type: Neutral
Formula: C22H27N3O2S
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(cc1)C)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C22H27N3O2S/c1-17-3-5-18(6-4-17)16-25-19-7-14-28-21(19)15-20(25)22(26)23-8-2-9-24-10-12-27-13-11-24/h3-7,14-15H,2,8-13,16H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=115.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -4.12335  SlogP: 3.77802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687601  Sterimol/B1: 2.10965  Sterimol/B2: 2.38949  Sterimol/B3: 4.97696
  Sterimol/B4: 9.80395  Sterimol/L: 18.3659 
 
 Surface and Volume Properties
  Accessible surface: 665.36  Positive charged surface: 431.232  Negative charged surface: 234.128  Volume: 388.875
  Hydrophobic surface: 596.364  Hydrophilic surface: 68.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02531237
NIH-ZINC04100977