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IBS-ZINC02413751

 MMsINC code: MMs01856123
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC1CCCc2c1cccc2)C)-c1ccc(cc1)C
InChI:   InChI=1/C24H23N3OS/c1-15-10-12-18(13-11-15)27-24-20(16(2)26-27)14-22(29-24)23(28)25-21-9-5-7-17-6-3-4-8-19(17)21/h3-4,6,8,10-14,21H,5,7,9H2,1-2H3,(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -7.55884  SlogP: 5.60671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784158  Sterimol/B1: 2.38785  Sterimol/B2: 4.59146  Sterimol/B3: 4.79971
  Sterimol/B4: 10.1315  Sterimol/L: 17.695 
 
 Surface and Volume Properties
  Accessible surface: 689.471  Positive charged surface: 388.08  Negative charged surface: 295.134  Volume: 388
  Hydrophobic surface: 645.078  Hydrophilic surface: 44.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.