MMsINC Database Search


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MMsINC code: MMs01027218

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(c1c2c([nH]c1C(=O)N1CCCCCC1)cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C22H24N2O2S/c1-26-16-11-12-18-19(15-16)23-20(21(18)27-17-9-5-4-6-10-17)22(25)24-13-7-2-3-8-14-24/h4-6,9-12,15,23H,2-3,7-8,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2063 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.7194	SlogP: 5.3439	Reactive groups: 0

Topological Properties
Globularity: 0.14256	Sterimol/B1: 3.49521	Sterimol/B2: 3.55022	Sterimol/B3: 4.62691
Sterimol/B4: 8.73168	Sterimol/L: 16.1304

Surface and Volume Properties
Accessible surface: 619.537	Positive charged surface: 421.478	Negative charged surface: 195.904	Volume: 368.875
Hydrophobic surface: 564.861	Hydrophilic surface: 54.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.