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CHEMDIV-ZINC05145355

 MMsINC code: MMs00991912
Type: Neutral
Formula: C23H33N3OS2
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCCSC1CCCCC1
InChI:   InChI=1/C23H33N3OS2/c1-17-10-13-26(14-11-17)23-25-20-9-8-18(16-21(20)29-23)22(27)24-12-5-15-28-19-6-3-2-4-7-19/h8-9,16-17,19H,2-7,10-15H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=85.1658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.669 g/mol  logS: -6.67943  SlogP: 5.7184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119863  Sterimol/B1: 2.79451  Sterimol/B2: 3.39622  Sterimol/B3: 3.57745
  Sterimol/B4: 4.42833  Sterimol/L: 26.3112 
 
 Surface and Volume Properties
  Accessible surface: 763.728  Positive charged surface: 545.196  Negative charged surface: 218.532  Volume: 426.625
  Hydrophobic surface: 637.299  Hydrophilic surface: 126.429
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.