MMsINC Database Search


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MMsINC code: MMs02600866

Type: Neutral
Formula: C₂₀H₂₈N₂O₃S

SMILES:

S\1\C(=C\c2cc(OC)ccc2OC)\C(=O)N(CCCC)/C/1=N/CCCC

InChI:

InChI=1/C20H28N2O3S/c1-5-7-11-21-20-22(12-8-6-2)19(23)18(26-20)14-15-13-16(24-3)9-10-17(15)25-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b18-14-,21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9972 kcal/mol

Physical Properties
Molecular Weight: 376.521 g/mol	logS: -5.2686	SlogP: 4.5763	Reactive groups: 0

Topological Properties
Globularity: 0.0631479	Sterimol/B1: 2.54433	Sterimol/B2: 3.42139	Sterimol/B3: 4.44736
Sterimol/B4: 10.7329	Sterimol/L: 16.1392

Surface and Volume Properties
Accessible surface: 704.296	Positive charged surface: 535.989	Negative charged surface: 168.307	Volume: 377.75
Hydrophobic surface: 585.687	Hydrophilic surface: 118.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.