MMsINC Database Search


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MMsINC code: MMs02650097

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1)c1ccccc1C)C

InChI:

InChI=1/C17H20N2O3S/c1-14-8-6-7-11-16(14)19(23(2,21)22)13-17(20)18-12-15-9-4-3-5-10-15/h3-11H,12-13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8808 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.39938	SlogP: 2.34382	Reactive groups: 0

Topological Properties
Globularity: 0.095433	Sterimol/B1: 2.38184	Sterimol/B2: 5.06102	Sterimol/B3: 5.6099
Sterimol/B4: 5.71366	Sterimol/L: 15.3702

Surface and Volume Properties
Accessible surface: 581.067	Positive charged surface: 329.41	Negative charged surface: 251.657	Volume: 314.25
Hydrophobic surface: 485.294	Hydrophilic surface: 95.773

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.