MMsINC Database Search


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MMsINC code: MMs01165133

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(Cc1cc(ccc1)C(=O)NCCCOC)c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C20H22N2O3S/c1-14-6-3-9-17-18(14)22-20(25-17)26-13-15-7-4-8-16(12-15)19(23)21-10-5-11-24-2/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0823 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -6.05694	SlogP: 4.46122	Reactive groups: 0

Topological Properties
Globularity: 0.0307909	Sterimol/B1: 2.13945	Sterimol/B2: 2.2521	Sterimol/B3: 6.19346
Sterimol/B4: 7.22631	Sterimol/L: 23.5684

Surface and Volume Properties
Accessible surface: 692.235	Positive charged surface: 455.578	Negative charged surface: 236.657	Volume: 357.25
Hydrophobic surface: 563.994	Hydrophilic surface: 128.241

Pharmacophoric Properties
Hydrogen bond donors: 1	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.