MMsINC Database Search


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MMsINC code: MMs00215728

Type: Neutral
Formula: C₂₃H₁₉NO₄S

SMILES:

s1cccc1CN(C(=O)C1=Cc2c(OC1=O)cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C23H19NO4S/c1-2-27-18-11-9-17(10-12-18)24(15-19-7-5-13-29-19)22(25)20-14-16-6-3-4-8-21(16)28-23(20)26/h3-14H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.228 kcal/mol

Physical Properties
Molecular Weight: 405.474 g/mol	logS: -6.62319	SlogP: 4.949	Reactive groups: 0

Topological Properties
Globularity: 0.0471856	Sterimol/B1: 3.15669	Sterimol/B2: 3.71841	Sterimol/B3: 3.79082
Sterimol/B4: 8.00199	Sterimol/L: 19.6707

Surface and Volume Properties
Accessible surface: 645.562	Positive charged surface: 363.344	Negative charged surface: 282.218	Volume: 370.375
Hydrophobic surface: 553.39	Hydrophilic surface: 92.172

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.