MMsINC Database Search


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MMsINC code: MMs03195854

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCC(C)C)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C15H24N2O4S/c1-11(2)9-16-15(18)10-17(4)22(19,20)13-6-7-14(21-5)12(3)8-13/h6-8,11H,9-10H2,1-5H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2436 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -2.41261	SlogP: 1.39632	Reactive groups: 0

Topological Properties
Globularity: 0.149077	Sterimol/B1: 2.63364	Sterimol/B2: 2.81881	Sterimol/B3: 5.41398
Sterimol/B4: 8.84269	Sterimol/L: 14.2204

Surface and Volume Properties
Accessible surface: 570.961	Positive charged surface: 413.611	Negative charged surface: 157.349	Volume: 314.25
Hydrophobic surface: 442.133	Hydrophilic surface: 128.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.