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ENAMINE-ZINC03517929

 MMsINC code: MMs01487233
Type: Neutral
Formula: C24H33N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C24H33N3O4S/c1-6-27(7-2)32(30,31)21-10-8-9-20(15-21)23(28)26-22(17(3)4)24(29)25-16-19-13-11-18(5)12-14-19/h8-15,17,22H,6-7,16H2,1-5H3,(H,25,29)(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.611 g/mol  logS: -5.24413  SlogP: 3.36272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517889  Sterimol/B1: 2.38118  Sterimol/B2: 4.34825  Sterimol/B3: 4.65649
  Sterimol/B4: 7.80073  Sterimol/L: 23.2067 
 
 Surface and Volume Properties
  Accessible surface: 774.743  Positive charged surface: 472.906  Negative charged surface: 301.837  Volume: 450.625
  Hydrophobic surface: 581.906  Hydrophilic surface: 192.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.