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CHEMSTAR-ZINC04108998

 MMsINC code: MMs01103385
Type: Neutral
Formula: C24H27N3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(CCCC)/C/1=N/CCc1ccccc1
InChI:   InChI=1/C24H27N3OS2/c1-3-5-17-27-22(28)21(23-26(4-2)19-13-9-10-14-20(19)29-23)30-24(27)25-16-15-18-11-7-6-8-12-18/h6-14H,3-5,15-17H2,1-2H3/b23-21-,25-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.632 g/mol  logS: -6.93011  SlogP: 5.76187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384347  Sterimol/B1: 2.50719  Sterimol/B2: 3.03245  Sterimol/B3: 4.16031
  Sterimol/B4: 12.6272  Sterimol/L: 19.3573 
 
 Surface and Volume Properties
  Accessible surface: 737.23  Positive charged surface: 450.576  Negative charged surface: 286.654  Volume: 425.5
  Hydrophobic surface: 596.904  Hydrophilic surface: 140.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.