MMsINC Database Search


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MMsINC code: MMs02202574

Type: Neutral
Formula: C₂₀H₂₆NO₃PS

SMILES:

S=P1(OCC(CO1)(C)C)C(Nc1cc(OCC)ccc1)c1ccccc1

InChI:

InChI=1/C20H26NO3PS/c1-4-22-18-12-8-11-17(13-18)21-19(16-9-6-5-7-10-16)25(26)23-14-20(2,3)15-24-25/h5-13,19,21H,4,14-15H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.421 kcal/mol

Physical Properties
Molecular Weight: 391.472 g/mol	logS: -5.23583	SlogP: 5.674	Reactive groups: 0

Topological Properties
Globularity: 0.162256	Sterimol/B1: 3.10364	Sterimol/B2: 6.06424	Sterimol/B3: 6.35785
Sterimol/B4: 6.85579	Sterimol/L: 15.4537

Surface and Volume Properties
Accessible surface: 652.699	Positive charged surface: 413.368	Negative charged surface: 239.331	Volume: 376.625
Hydrophobic surface: 537.88	Hydrophilic surface: 114.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.