MMsINC Database Search


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MMsINC code: MMs02951617

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(C)c(OCC(=O)N2CCCC2)cc1

InChI:

InChI=1/C20H24N2O4S/c1-16-13-18(27(24,25)21-14-17-7-3-2-4-8-17)9-10-19(16)26-15-20(23)22-11-5-6-12-22/h2-4,7-10,13,21H,5-6,11-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0171 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -3.82057	SlogP: 2.74112	Reactive groups: 0

Topological Properties
Globularity: 0.0677377	Sterimol/B1: 2.33503	Sterimol/B2: 3.2328	Sterimol/B3: 6.12296
Sterimol/B4: 8.29994	Sterimol/L: 19.2848

Surface and Volume Properties
Accessible surface: 679.625	Positive charged surface: 423.495	Negative charged surface: 256.13	Volume: 362.125
Hydrophobic surface: 557.405	Hydrophilic surface: 122.22

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.