MMsINC Database Search


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MMsINC code: MMs01503711

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(Oc1ccccc1)=O

InChI:

InChI=1/C19H21NO4S/c1-15-10-11-16(19(21)24-17-8-4-2-5-9-17)14-18(15)25(22,23)20-12-6-3-7-13-20/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6822 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.32712	SlogP: 3.38882	Reactive groups: 0

Topological Properties
Globularity: 0.0439238	Sterimol/B1: 2.5354	Sterimol/B2: 2.88326	Sterimol/B3: 4.28377
Sterimol/B4: 7.42112	Sterimol/L: 18.1012

Surface and Volume Properties
Accessible surface: 599.512	Positive charged surface: 354.46	Negative charged surface: 245.052	Volume: 331
Hydrophobic surface: 516.458	Hydrophilic surface: 83.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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.