MMsINC Database Search


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MMsINC code: MMs01507275

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(OC)ccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H24N2O4S/c1-15-7-8-19(13-16(15)2)27(24,25)22-11-9-21(10-12-22)20(23)17-5-4-6-18(14-17)26-3/h4-8,13-14H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.983 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.27998	SlogP: 2.45874	Reactive groups: 0

Topological Properties
Globularity: 0.084646	Sterimol/B1: 2.76694	Sterimol/B2: 3.59838	Sterimol/B3: 5.82328
Sterimol/B4: 7.03878	Sterimol/L: 18.157

Surface and Volume Properties
Accessible surface: 641.554	Positive charged surface: 410.948	Negative charged surface: 230.605	Volume: 361.375
Hydrophobic surface: 544.631	Hydrophilic surface: 96.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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.