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CHEMDIV-ZINC06914208

 MMsINC code: MMs01060413
Type: Neutral
Formula: C24H29N3O2S
SMILES:   s1c(ccc1-n1c2c(cccc2)cc1)C(=O)N1CC(CCC1)C(=O)NCCC(C)C
InChI:   InChI=1/C24H29N3O2S/c1-17(2)11-13-25-23(28)19-7-5-14-26(16-19)24(29)21-9-10-22(30-21)27-15-12-18-6-3-4-8-20(18)27/h3-4,6,8-10,12,15,17,19H,5,7,11,13-14,16H2,1-2H3,(H,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -5.59157  SlogP: 4.7065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168743  Sterimol/B1: 2.4392  Sterimol/B2: 3.88645  Sterimol/B3: 4.18986
  Sterimol/B4: 5.43421  Sterimol/L: 22.6004 
 
 Surface and Volume Properties
  Accessible surface: 739.394  Positive charged surface: 454.894  Negative charged surface: 279.605  Volume: 420.5
  Hydrophobic surface: 608.018  Hydrophilic surface: 131.376
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.