MMsINC Database Search


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MMsINC code: MMs03684222

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C15H24N2O4S/c1-11(2)9-10-16-15(18)12(3)17-22(19,20)14-7-5-13(21-4)6-8-14/h5-8,11-12,17H,9-10H2,1-4H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5195 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -3.33244	SlogP: 1.5243	Reactive groups: 0

Topological Properties
Globularity: 0.0415268	Sterimol/B1: 3.03788	Sterimol/B2: 3.16029	Sterimol/B3: 4.28485
Sterimol/B4: 7.42058	Sterimol/L: 17.7728

Surface and Volume Properties
Accessible surface: 590.698	Positive charged surface: 389.749	Negative charged surface: 200.948	Volume: 311
Hydrophobic surface: 405.2	Hydrophilic surface: 185.498

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.