MMsINC Database Search


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MMsINC code: MMs01226487

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1c(cc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.741 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -5.35751	SlogP: 4.27146	Reactive groups: 0

Topological Properties
Globularity: 0.329531	Sterimol/B1: 2.32307	Sterimol/B2: 4.90999	Sterimol/B3: 5.12021
Sterimol/B4: 7.8059	Sterimol/L: 12.619

Surface and Volume Properties
Accessible surface: 541.013	Positive charged surface: 301.279	Negative charged surface: 230.747	Volume: 315.125
Hydrophobic surface: 436.833	Hydrophilic surface: 104.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.