MMsINC Database Search


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MMsINC code: MMs01629719

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C17H20N2O3S/c1-3-19(4-2)23(21,22)16-12-8-11-15(13-16)18-17(20)14-9-6-5-7-10-14/h5-13H,3-4H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.972 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.92285	SlogP: 2.9694	Reactive groups: 0

Topological Properties
Globularity: 0.0368784	Sterimol/B1: 2.43416	Sterimol/B2: 2.54493	Sterimol/B3: 5.14956
Sterimol/B4: 7.38069	Sterimol/L: 17.6627

Surface and Volume Properties
Accessible surface: 576.275	Positive charged surface: 321.56	Negative charged surface: 254.714	Volume: 313.75
Hydrophobic surface: 444.855	Hydrophilic surface: 131.42

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.