MMsINC Database Search


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MMsINC code: MMs01843420

Type: Neutral
Formula: C₁₉H₂₁NO₄S₂

SMILES:

s1cccc1CN(C(=O)\C=C\c1ccc(OC)cc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C19H21NO4S2/c1-24-17-7-4-15(5-8-17)6-9-19(21)20(13-18-3-2-11-25-18)16-10-12-26(22,23)14-16/h2-9,11,16H,10,12-14H2,1H3/b9-6+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7336 kcal/mol

Physical Properties
Molecular Weight: 391.512 g/mol	logS: -4.01757	SlogP: 3.2522	Reactive groups: 0

Topological Properties
Globularity: 0.0717292	Sterimol/B1: 3.15554	Sterimol/B2: 4.15582	Sterimol/B3: 4.99785
Sterimol/B4: 5.98812	Sterimol/L: 17.9022

Surface and Volume Properties
Accessible surface: 624.117	Positive charged surface: 352.784	Negative charged surface: 271.333	Volume: 353.875
Hydrophobic surface: 515.174	Hydrophilic surface: 108.943

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.