MMsINC Database Search


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MMsINC code: MMs01707816

Type: Neutral
Formula: C₂₃H₁₉NO₃S

SMILES:

s1cccc1CN(C(=O)c1ccc(Oc2ccccc2)cc1)Cc1occc1

InChI:

InChI=1/C23H19NO3S/c25-23(18-10-12-20(13-11-18)27-19-6-2-1-3-7-19)24(16-21-8-4-14-26-21)17-22-9-5-15-28-22/h1-15H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.978 kcal/mol

Physical Properties
Molecular Weight: 389.475 g/mol	logS: -6.30177	SlogP: 6.5088	Reactive groups: 0

Topological Properties
Globularity: 0.148317	Sterimol/B1: 2.45406	Sterimol/B2: 5.53733	Sterimol/B3: 6.51491
Sterimol/B4: 6.89777	Sterimol/L: 16.4413

Surface and Volume Properties
Accessible surface: 645.054	Positive charged surface: 316.342	Negative charged surface: 328.712	Volume: 370.625
Hydrophobic surface: 604.084	Hydrophilic surface: 40.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.