MMsINC Database Search


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MMsINC code: MMs03832612

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C15H24N2O4S/c1-5-6-11(2)16-15(18)12(3)17-22(19,20)14-9-7-13(21-4)8-10-14/h7-12,17H,5-6H2,1-4H3,(H,16,18)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4672 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -3.14443	SlogP: 1.6668	Reactive groups: 0

Topological Properties
Globularity: 0.129544	Sterimol/B1: 2.20968	Sterimol/B2: 3.26477	Sterimol/B3: 4.56255
Sterimol/B4: 9.31906	Sterimol/L: 13.285

Surface and Volume Properties
Accessible surface: 595.491	Positive charged surface: 389.56	Negative charged surface: 205.931	Volume: 314.25
Hydrophobic surface: 422.953	Hydrophilic surface: 172.538

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

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.