MMsINC Database Search


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MMsINC code: MMs02953824

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C17H20N2O3S/c1-17(2,3)16(20)18-13-9-11-15(12-10-13)23(21,22)19-14-7-5-4-6-8-14/h4-12,19H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5895 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.86148	SlogP: 3.472	Reactive groups: 0

Topological Properties
Globularity: 0.100238	Sterimol/B1: 2.69893	Sterimol/B2: 4.26959	Sterimol/B3: 5.25111
Sterimol/B4: 6.33899	Sterimol/L: 14.459

Surface and Volume Properties
Accessible surface: 570.357	Positive charged surface: 326.916	Negative charged surface: 243.442	Volume: 311.375
Hydrophobic surface: 412.459	Hydrophilic surface: 157.898

Pharmacophoric Properties
Hydrogen bond donors: 2	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.