MMsINC Database Search


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MMsINC code: MMs00894361

Type: Neutral
Formula: C₁₄H₂₂N₂O₄S

SMILES:

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

InChI:

InChI=1/C14H22N2O4S/c1-4-10-15-14(17)13(5-2)16-21(18,19)12-8-6-11(20-3)7-9-12/h6-9,13,16H,4-5,10H2,1-3H3,(H,15,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7648 kcal/mol

Physical Properties
Molecular Weight: 314.406 g/mol	logS: -2.50377	SlogP: 1.2783	Reactive groups: 0

Topological Properties
Globularity: 0.109162	Sterimol/B1: 3.29304	Sterimol/B2: 4.08792	Sterimol/B3: 5.1927
Sterimol/B4: 6.3643	Sterimol/L: 16.1767

Surface and Volume Properties
Accessible surface: 559.862	Positive charged surface: 377.142	Negative charged surface: 182.72	Volume: 297.75
Hydrophobic surface: 399.988	Hydrophilic surface: 159.874

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.