MMsINC Database Search


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MMsINC code: MMs02723006

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C20H24N2O4S/c1-13-9-14(2)20(15(3)10-13)27(25,26)22(5)12-19(24)21-18-8-6-7-17(11-18)16(4)23/h6-11H,12H2,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.943 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.402	SlogP: 3.07366	Reactive groups: 0

Topological Properties
Globularity: 0.112113	Sterimol/B1: 1.98294	Sterimol/B2: 3.6537	Sterimol/B3: 4.93053
Sterimol/B4: 9.54114	Sterimol/L: 16.5011

Surface and Volume Properties
Accessible surface: 605.663	Positive charged surface: 370.805	Negative charged surface: 234.858	Volume: 363.625
Hydrophobic surface: 485.165	Hydrophilic surface: 120.498

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.