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MMsINC code: MMs01135542

Type: Neutral
Formula: C₂₀H₂₁N₂O₃S+

SMILES:

S(CC(=O)c1ccccc1)c1[nH+]cc(n1Cc1ccc(OC)cc1)CO

InChI:

InChI=1/C20H20N2O3S/c1-25-18-9-7-15(8-10-18)12-22-17(13-23)11-21-20(22)26-14-19(24)16-5-3-2-4-6-16/h2-11,23H,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.241 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -5.32333	SlogP: 3.3592	Reactive groups: 0

Topological Properties
Globularity: 0.0918155	Sterimol/B1: 2.39186	Sterimol/B2: 3.65234	Sterimol/B3: 4.7528
Sterimol/B4: 9.25835	Sterimol/L: 17.172

Surface and Volume Properties
Accessible surface: 646.018	Positive charged surface: 426.829	Negative charged surface: 219.189	Volume: 353.625
Hydrophobic surface: 462.134	Hydrophilic surface: 183.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01135543
COMGENEX-ZINC04381493