MMsINC Database Search


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MMsINC code: MMs01946283

Type: Neutral
Formula: C₂₀H₂₅NO₅S

SMILES:

S(=O)(=O)(N1CCc2c(cc(OC)c(OC)c2)C1C)c1ccc(OCC)cc1

InChI:

InChI=1/C20H25NO5S/c1-5-26-16-6-8-17(9-7-16)27(22,23)21-11-10-15-12-19(24-3)20(25-4)13-18(15)14(21)2/h6-9,12-14H,5,10-11H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6525 kcal/mol

Physical Properties
Molecular Weight: 391.488 g/mol	logS: -4.05577	SlogP: 3.50597	Reactive groups: 0

Topological Properties
Globularity: 0.0498724	Sterimol/B1: 2.29442	Sterimol/B2: 4.78141	Sterimol/B3: 5.32096
Sterimol/B4: 5.93856	Sterimol/L: 19.7125

Surface and Volume Properties
Accessible surface: 651.206	Positive charged surface: 452.382	Negative charged surface: 198.823	Volume: 363.25
Hydrophobic surface: 530.727	Hydrophilic surface: 120.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.