MMsINC Database Search


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MMsINC code: MMs01664583

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(NC(C)c1ccc(cc1)CC)c1ccccc1OC

InChI:

InChI=1/C17H21NO3S/c1-4-14-9-11-15(12-10-14)13(2)18-22(19,20)17-8-6-5-7-16(17)21-3/h5-13,18H,4H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8264 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -4.35749	SlogP: 3.39257	Reactive groups: 0

Topological Properties
Globularity: 0.0768309	Sterimol/B1: 2.47458	Sterimol/B2: 4.69988	Sterimol/B3: 4.97014
Sterimol/B4: 5.76804	Sterimol/L: 16.3756

Surface and Volume Properties
Accessible surface: 559.443	Positive charged surface: 340.621	Negative charged surface: 218.822	Volume: 307.375
Hydrophobic surface: 451.372	Hydrophilic surface: 108.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.