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CHEMBLOCK-ZINC01080141

 MMsINC code: MMs00515128
Type: Neutral
Formula: C24H23N3S
SMILES:   S=C(Nc1c2c(ccc1)cccc2)NCc1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C24H23N3S/c28-24(27-21-11-5-7-17-6-1-2-8-18(17)21)25-15-16-12-13-23-20(14-16)19-9-3-4-10-22(19)26-23/h1-2,5-8,11-14,26H,3-4,9-10,15H2,(H2,25,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.535 g/mol  logS: -7.66932  SlogP: 5.95284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314921  Sterimol/B1: 2.48586  Sterimol/B2: 2.6733  Sterimol/B3: 4.66276
  Sterimol/B4: 7.983  Sterimol/L: 19.389 
 
 Surface and Volume Properties
  Accessible surface: 678.476  Positive charged surface: 419.693  Negative charged surface: 241.917  Volume: 381.75
  Hydrophobic surface: 566.999  Hydrophilic surface: 111.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.