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IBS-ZINC02407856

 MMsINC code: MMs01854183
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC1CCCc2c1cccc2)C)-c1cc(ccc1)C
InChI:   InChI=1/C24H23N3OS/c1-15-7-5-10-18(13-15)27-24-20(16(2)26-27)14-22(29-24)23(28)25-21-12-6-9-17-8-3-4-11-19(17)21/h3-5,7-8,10-11,13-14,21H,6,9,12H2,1-2H3,(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.358 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: 0.0738196  Sterimol/B1: 3.31206  Sterimol/B2: 3.84622  Sterimol/B3: 5.2576
  Sterimol/B4: 8.06105  Sterimol/L: 18.5921 
 
 Surface and Volume Properties
  Accessible surface: 686.003  Positive charged surface: 388.118  Negative charged surface: 291.752  Volume: 391.875
  Hydrophobic surface: 642.859  Hydrophilic surface: 43.144
 
 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.