MMsINC Database Search


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MMsINC code: MMs01513220

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NCCC(C)C

InChI:

InChI=1/C17H22N2O4S/c1-13(2)9-10-18-17(20)14-5-7-16(8-6-14)24(21,22)19-12-15-4-3-11-23-15/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1014 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -4.44788	SlogP: 2.8004	Reactive groups: 0

Topological Properties
Globularity: 0.04603	Sterimol/B1: 3.43144	Sterimol/B2: 4.44672	Sterimol/B3: 4.82316
Sterimol/B4: 4.86614	Sterimol/L: 19.6149

Surface and Volume Properties
Accessible surface: 630.878	Positive charged surface: 354.844	Negative charged surface: 276.034	Volume: 328.125
Hydrophobic surface: 445.519	Hydrophilic surface: 185.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.