MMsINC Database Search


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MMsINC code: MMs02024906

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

S(=O)(=O)(c1cnc2c(cccc2)c1O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H19NO3S/c1-19(2,3)13-8-10-14(11-9-13)24(22,23)17-12-20-16-7-5-4-6-15(16)18(17)21/h4-12H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9251 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -5.5956	SlogP: 4.0707	Reactive groups: 0

Topological Properties
Globularity: 0.11059	Sterimol/B1: 3.62989	Sterimol/B2: 4.30701	Sterimol/B3: 4.68428
Sterimol/B4: 5.91034	Sterimol/L: 15.7263

Surface and Volume Properties
Accessible surface: 560.475	Positive charged surface: 312.569	Negative charged surface: 242.877	Volume: 318.25
Hydrophobic surface: 409.382	Hydrophilic surface: 151.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.