MMsINC Database Search


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MMsINC code: MMs03514289

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S

SMILES:

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

InChI:

InChI=1/C13H20N2O4S/c1-9(2)14-13(16)10(3)15-20(17,18)12-7-5-11(19-4)6-8-12/h5-10,15H,1-4H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4565 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -2.42744	SlogP: 0.8866	Reactive groups: 0

Topological Properties
Globularity: 0.0761889	Sterimol/B1: 1.98789	Sterimol/B2: 4.06079	Sterimol/B3: 5.57741
Sterimol/B4: 5.81979	Sterimol/L: 15.7783

Surface and Volume Properties
Accessible surface: 535.78	Positive charged surface: 340.278	Negative charged surface: 195.503	Volume: 277.5
Hydrophobic surface: 352.236	Hydrophilic surface: 183.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.