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CHEMSTAR-ZINC04514425

 MMsINC code: MMs01114076
Type: Neutral
Formula: C22H23N3OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(CC)/C/1=N/C(C)c1ccccc1
InChI:   InChI=1/C22H23N3OS2/c1-4-24-17-13-9-10-14-18(17)27-21(24)19-20(26)25(5-2)22(28-19)23-15(3)16-11-7-6-8-12-16/h6-15H,4-5H2,1-3H3/b21-19-,23-22+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.578 g/mol  logS: -6.47886  SlogP: 5.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634831  Sterimol/B1: 2.49957  Sterimol/B2: 2.56271  Sterimol/B3: 5.29644
  Sterimol/B4: 7.08435  Sterimol/L: 18.8273 
 
 Surface and Volume Properties
  Accessible surface: 652.831  Positive charged surface: 358.237  Negative charged surface: 294.594  Volume: 383.5
  Hydrophobic surface: 483.259  Hydrophilic surface: 169.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.