MMsINC Database Search


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MMsINC code: MMs01527477

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S(=O)(=O)(N(C(C(O)c1ccccc1)C)C)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.244 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -3.24139	SlogP: 2.5333	Reactive groups: 0

Topological Properties
Globularity: 0.107073	Sterimol/B1: 2.34358	Sterimol/B2: 4.23627	Sterimol/B3: 5.20907
Sterimol/B4: 5.48026	Sterimol/L: 15.7597

Surface and Volume Properties
Accessible surface: 562.01	Positive charged surface: 338.312	Negative charged surface: 223.698	Volume: 315.875
Hydrophobic surface: 452.05	Hydrophilic surface: 109.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.