MMsINC Database Search


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MMsINC code: MMs01956418

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S(=O)(=O)(N(C(CCc1occc1)C)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H21NO4S/c1-13(6-9-16-5-4-12-22-16)18(3)23(20,21)17-10-7-15(8-11-17)14(2)19/h4-5,7-8,10-13H,6,9H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4571 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -3.72063	SlogP: 3.12397	Reactive groups: 0

Topological Properties
Globularity: 0.0651662	Sterimol/B1: 2.21975	Sterimol/B2: 2.83808	Sterimol/B3: 5.12092
Sterimol/B4: 5.81963	Sterimol/L: 18.2302

Surface and Volume Properties
Accessible surface: 574.943	Positive charged surface: 314.245	Negative charged surface: 260.698	Volume: 318.75
Hydrophobic surface: 456.013	Hydrophilic surface: 118.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.