MMsINC Database Search


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MMsINC code: MMs00161345

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C20H21NO3S/c1-3-24-19-13-14-20(18-12-8-7-11-17(18)19)25(22,23)21-15(2)16-9-5-4-6-10-16/h4-15,21H,3H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5855 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -5.57344	SlogP: 4.3735	Reactive groups: 0

Topological Properties
Globularity: 0.0877499	Sterimol/B1: 2.54545	Sterimol/B2: 2.73938	Sterimol/B3: 5.78761
Sterimol/B4: 7.40572	Sterimol/L: 17.4781

Surface and Volume Properties
Accessible surface: 598.606	Positive charged surface: 330.85	Negative charged surface: 261.776	Volume: 336
Hydrophobic surface: 489.942	Hydrophilic surface: 108.664

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.