MMsINC Database Search


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MMsINC code: MMs01288350

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C13H20N2O3S/c1-13(2,3)12(16)14-10-6-8-11(9-7-10)19(17,18)15(4)5/h6-9H,1-5H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9138 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.1132	SlogP: 1.9215	Reactive groups: 0

Topological Properties
Globularity: 0.0668378	Sterimol/B1: 2.49903	Sterimol/B2: 3.15484	Sterimol/B3: 4.13197
Sterimol/B4: 5.21829	Sterimol/L: 15.3183

Surface and Volume Properties
Accessible surface: 513.827	Positive charged surface: 340.325	Negative charged surface: 173.501	Volume: 269.375
Hydrophobic surface: 378.172	Hydrophilic surface: 135.655

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.