MMsINC Database Search


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MMsINC code: MMs02700152

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C17H20N2O3S/c1-12(2)19-23(21,22)15-10-8-14(9-11-15)18-17(20)16-7-5-4-6-13(16)3/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)=60.2241 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.32119	SlogP: 2.93402	Reactive groups: 0

Topological Properties
Globularity: 0.0458191	Sterimol/B1: 2.8145	Sterimol/B2: 3.55973	Sterimol/B3: 3.87459
Sterimol/B4: 6.80534	Sterimol/L: 17.6859

Surface and Volume Properties
Accessible surface: 578.659	Positive charged surface: 331.227	Negative charged surface: 247.432	Volume: 312.875
Hydrophobic surface: 434.664	Hydrophilic surface: 143.995

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.