MMsINC Database Search


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MMsINC code: MMs03835627

Type: Neutral
Formula: C₁₉H₁₉NO₄S

SMILES:

S(=O)(=O)(NCCCCC)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C19H19NO4S/c1-2-3-6-11-20-25(23,24)13-9-10-16-17(12-13)19(22)15-8-5-4-7-14(15)18(16)21/h4-5,7-10,12,20H,2-3,6,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8123 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -5.2824	SlogP: 2.9305	Reactive groups: 0

Topological Properties
Globularity: 0.0827001	Sterimol/B1: 2.32107	Sterimol/B2: 3.61352	Sterimol/B3: 4.7789
Sterimol/B4: 8.06579	Sterimol/L: 18.1713

Surface and Volume Properties
Accessible surface: 604.963	Positive charged surface: 348.257	Negative charged surface: 256.706	Volume: 326.25
Hydrophobic surface: 427.333	Hydrophilic surface: 177.63

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.