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NIH-ZINC04101439

 MMsINC code: MMs02531370
Type: Neutral
Formula: C24H29N3O2S
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N1CC(CCC1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C24H29N3O2S/c1-17(10-11-18-7-4-3-5-8-18)25-23(28)19-9-6-13-27(16-19)24(29)21-15-22-20(26(21)2)12-14-30-22/h3-5,7-8,12,14-15,17,19H,6,9-11,13,16H2,1-2H3,(H,25,28)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -4.22418  SlogP: 4.58867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609449  Sterimol/B1: 2.40433  Sterimol/B2: 2.88053  Sterimol/B3: 5.48356
  Sterimol/B4: 8.97184  Sterimol/L: 20.135 
 
 Surface and Volume Properties
  Accessible surface: 725.237  Positive charged surface: 447.865  Negative charged surface: 277.371  Volume: 418.375
  Hydrophobic surface: 645.724  Hydrophilic surface: 79.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.