MMsINC Database Search


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MMsINC code: MMs01624400

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(Oc1cc(ccc1)C)=O

InChI:

InChI=1/C18H19NO4S/c1-14-5-4-6-16(13-14)23-18(20)15-7-9-17(10-8-15)24(21,22)19-11-2-3-12-19/h4-10,13H,2-3,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6802 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -4.4388	SlogP: 2.99872	Reactive groups: 0

Topological Properties
Globularity: 0.0538066	Sterimol/B1: 2.20421	Sterimol/B2: 3.36196	Sterimol/B3: 4.05871
Sterimol/B4: 6.78635	Sterimol/L: 17.5765

Surface and Volume Properties
Accessible surface: 600.914	Positive charged surface: 356.69	Negative charged surface: 244.223	Volume: 317.75
Hydrophobic surface: 512.139	Hydrophilic surface: 88.775

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.