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MMsINC code: MMs01395747

Type: Tautomer
Formula: C₂₄H₂₆N₂O₃S

SMILES:

s1c(NC(=O)CNC(c2ccccc2)c2ccccc2)c(cc1CC)C(OCC)=O

InChI:

InChI=1/C24H26N2O3S/c1-3-19-15-20(24(28)29-4-2)23(30-19)26-21(27)16-25-22(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,22,25H,3-4,16H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.243 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -6.07882	SlogP: 4.90037	Reactive groups: 0

Topological Properties
Globularity: 0.0917128	Sterimol/B1: 2.33977	Sterimol/B2: 4.90189	Sterimol/B3: 5.15973
Sterimol/B4: 10.028	Sterimol/L: 18.016

Surface and Volume Properties
Accessible surface: 750.154	Positive charged surface: 472.957	Negative charged surface: 277.197	Volume: 413.75
Hydrophobic surface: 632.602	Hydrophilic surface: 117.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01395746
ENAMINE-ZINC03360767