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ENAMINE-ZINC02638619

 MMsINC code: MMs01267388
Type: Neutral
Formula: C24H33N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)C(NC(=O)c2ccc(cc2)C(C)(C)C)C(C)C
)cc1
InChI:   InChI=1/C24H33N3O4S/c1-16(2)21(26-22(28)17-8-10-18(11-9-17)24(3,4)5)23(29)25-19-12-14-20(15-13-19)32(30,31)27(6)7/h8-16,21H,1-7H3,(H,25,29)(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.611 g/mol  logS: -6.19133  SlogP: 3.6275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597171  Sterimol/B1: 2.13356  Sterimol/B2: 3.58711  Sterimol/B3: 5.9775
  Sterimol/B4: 8.92797  Sterimol/L: 20.3761 
 
 Surface and Volume Properties
  Accessible surface: 770.892  Positive charged surface: 499.219  Negative charged surface: 271.673  Volume: 447.125
  Hydrophobic surface: 570.447  Hydrophilic surface: 200.445
 
 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.