MMsINC Database Search


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MMsINC code: MMs02592153

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)CNc1ccc(cc1)C

InChI:

InChI=1/C23H24N2O3S/c1-4-28-23(27)21-19(17-9-5-15(2)6-10-17)14-29-22(21)25-20(26)13-24-18-11-7-16(3)8-12-18/h5-12,14,24H,4,13H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.68 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -7.22594	SlogP: 5.25924	Reactive groups: 0

Topological Properties
Globularity: 0.0246342	Sterimol/B1: 2.09894	Sterimol/B2: 2.51455	Sterimol/B3: 4.91383
Sterimol/B4: 9.11855	Sterimol/L: 22.169

Surface and Volume Properties
Accessible surface: 729.067	Positive charged surface: 432.77	Negative charged surface: 296.297	Volume: 395.625
Hydrophobic surface: 625.858	Hydrophilic surface: 103.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.