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CHEMDIV-ZINC04956459

 MMsINC code: MMs00973343
Type: Tautomer
Formula: C22H29N3O3S
SMILES:   s1cccc1CNC(=O)C1CCC(CC1)C\N=C/1\C(N2CCCCC2)C(=O)C\1=O
InChI:   InChI=1/C22H29N3O3S/c26-20-18(19(21(20)27)25-10-2-1-3-11-25)23-13-15-6-8-16(9-7-15)22(28)24-14-17-5-4-12-29-17/h4-5,12,15-16,19H,1-3,6-11,13-14H2,(H,24,28)/b23-18-/t15-,16+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=108.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -4.01611  SlogP: 2.8844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131195  Sterimol/B1: 3.05332  Sterimol/B2: 4.27097  Sterimol/B3: 4.82677
  Sterimol/B4: 10.3961  Sterimol/L: 15.2016 
 
 Surface and Volume Properties
  Accessible surface: 670.156  Positive charged surface: 421.578  Negative charged surface: 232.825  Volume: 396.625
  Hydrophobic surface: 538.23  Hydrophilic surface: 131.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00973342
CHEMDIV-ZINC04956459