MMsINC Database Search


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MMsINC code: MMs02782357

Type: Neutral
Formula: C₂₄H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccc(cc1)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C24H27N3O3S/c1-18(2)21-6-8-22(9-7-21)27(31(29,30)23-10-4-19(3)5-11-23)17-24(28)26-16-20-12-14-25-15-13-20/h4-15,18H,16-17H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.188 kcal/mol

Physical Properties
Molecular Weight: 437.564 g/mol	logS: -5.78291	SlogP: 4.29152	Reactive groups: 0

Topological Properties
Globularity: 0.0966702	Sterimol/B1: 2.26735	Sterimol/B2: 2.505	Sterimol/B3: 5.82005
Sterimol/B4: 13.2954	Sterimol/L: 16.7014

Surface and Volume Properties
Accessible surface: 744.511	Positive charged surface: 487.776	Negative charged surface: 256.736	Volume: 422.625
Hydrophobic surface: 600.963	Hydrophilic surface: 143.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.