MMsINC Database Search


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MMsINC code: MMs02787740

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)-c1ccccc1)c1ccc(OCC)cc1)C

InChI:

InChI=1/C23H24N2O4S/c1-3-29-22-15-13-21(14-16-22)25(30(2,27)28)17-23(26)24-20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-16H,3,17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.329 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -6.09884	SlogP: 4.157	Reactive groups: 0

Topological Properties
Globularity: 0.0476567	Sterimol/B1: 2.3235	Sterimol/B2: 3.37028	Sterimol/B3: 4.72499
Sterimol/B4: 10.9846	Sterimol/L: 19.6047

Surface and Volume Properties
Accessible surface: 715.148	Positive charged surface: 402.996	Negative charged surface: 302.402	Volume: 400.75
Hydrophobic surface: 594.551	Hydrophilic surface: 120.597

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.