MMsINC Database Search


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MMsINC code: MMs01505162

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C13H20N2O3S/c1-13(2,3)14-12(16)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)=45.8163 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.4262	SlogP: 1.4652	Reactive groups: 0

Topological Properties
Globularity: 0.0715777	Sterimol/B1: 2.97452	Sterimol/B2: 3.35642	Sterimol/B3: 4.50246
Sterimol/B4: 4.63349	Sterimol/L: 15.1685

Surface and Volume Properties
Accessible surface: 513.946	Positive charged surface: 335.556	Negative charged surface: 178.39	Volume: 271.375
Hydrophobic surface: 378.833	Hydrophilic surface: 135.113

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.