MMsINC Database Search


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MMsINC code: MMs01405293

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1OC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H19NO3S/c1-14(18-9-5-6-10-19(18)23-2)20-24(21,22)17-12-11-15-7-3-4-8-16(15)13-17/h3-14,20H,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0513 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -5.24623	SlogP: 3.9834	Reactive groups: 0

Topological Properties
Globularity: 0.262387	Sterimol/B1: 2.23826	Sterimol/B2: 4.80821	Sterimol/B3: 6.43872
Sterimol/B4: 6.49532	Sterimol/L: 13.0797

Surface and Volume Properties
Accessible surface: 572.239	Positive charged surface: 321.552	Negative charged surface: 241.77	Volume: 321.625
Hydrophobic surface: 482.155	Hydrophilic surface: 90.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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.