MMsINC Database Search


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MMsINC code: MMs02612418

Type: Neutral
Formula: C₂₄H₂₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1c2[nH]c(cc2ccc1)C(=O)N(Cc1ccccc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C24H23N3O4S/c1-27(16-17-7-4-3-5-8-17)24(28)22-15-18-9-6-10-21(23(18)25-22)26-32(29,30)20-13-11-19(31-2)12-14-20/h3-15,25-26H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.2 kcal/mol

Physical Properties
Molecular Weight: 449.531 g/mol	logS: -5.34796	SlogP: 4.5159	Reactive groups: 0

Topological Properties
Globularity: 0.181229	Sterimol/B1: 3.86036	Sterimol/B2: 4.21202	Sterimol/B3: 6.45837
Sterimol/B4: 7.35202	Sterimol/L: 15.1212

Surface and Volume Properties
Accessible surface: 699.371	Positive charged surface: 414.682	Negative charged surface: 279.736	Volume: 413.25
Hydrophobic surface: 574.225	Hydrophilic surface: 125.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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.