MMsINC Database Search


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MMsINC code: MMs03832327

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)\C=C\c1ccc(OC)cc1OC

InChI:

InChI=1/C19H21NO5S/c1-20(2)26(22,23)17-10-6-14(7-11-17)18(21)12-8-15-5-9-16(24-3)13-19(15)25-4/h5-13H,1-4H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6833 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -3.97783	SlogP: 2.8502	Reactive groups: 1

Topological Properties
Globularity: 0.0261243	Sterimol/B1: 2.67375	Sterimol/B2: 3.40917	Sterimol/B3: 4.56234
Sterimol/B4: 7.455	Sterimol/L: 18.3437

Surface and Volume Properties
Accessible surface: 647.167	Positive charged surface: 433.911	Negative charged surface: 213.255	Volume: 347.875
Hydrophobic surface: 541.396	Hydrophilic surface: 105.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.