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CHEMDIV-ZINC04971744

 MMsINC code: MMs00976475
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1c2CCCCc2c2c1N=C1N(C=CC=C1C(=O)NCc1ccc(OC)cc1)C2=O
InChI:   InChI=1/C23H21N3O3S/c1-29-15-10-8-14(9-11-15)13-24-21(27)17-6-4-12-26-20(17)25-22-19(23(26)28)16-5-2-3-7-18(16)30-22/h4,6,8-12H,2-3,5,7,13H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=72.1803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -6.06695  SlogP: 4.15774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05597  Sterimol/B1: 2.54279  Sterimol/B2: 2.8048  Sterimol/B3: 4.65722
  Sterimol/B4: 11.1011  Sterimol/L: 14.9946 
 
 Surface and Volume Properties
  Accessible surface: 658.897  Positive charged surface: 440.584  Negative charged surface: 218.313  Volume: 386.625
  Hydrophobic surface: 565.348  Hydrophilic surface: 93.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.