MMsINC Database Search


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MMsINC code: MMs01286021

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S(=O)(=O)(N(C)C1CCCCC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C15H21NO4S/c1-16(12-5-3-2-4-6-12)21(17,18)13-7-8-14-15(11-13)20-10-9-19-14/h7-8,11-12H,2-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.602 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -3.01918	SlogP: 2.411	Reactive groups: 0

Topological Properties
Globularity: 0.106073	Sterimol/B1: 2.58933	Sterimol/B2: 2.6252	Sterimol/B3: 5.39422
Sterimol/B4: 6.26048	Sterimol/L: 15.1451

Surface and Volume Properties
Accessible surface: 518.459	Positive charged surface: 375.429	Negative charged surface: 143.031	Volume: 288.625
Hydrophobic surface: 444.45	Hydrophilic surface: 74.009

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.