MMsINC Database Search


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MMsINC code: MMs03726238

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)NCCCOC)C)c1ccc(cc1)C)C

InChI:

InChI=1/C15H24N2O4S/c1-12-6-8-14(9-7-12)17(22(4,19)20)13(2)15(18)16-10-5-11-21-3/h6-9,13H,5,10-11H2,1-4H3,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7308 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -2.61655	SlogP: 1.30222	Reactive groups: 0

Topological Properties
Globularity: 0.130965	Sterimol/B1: 2.11382	Sterimol/B2: 3.5378	Sterimol/B3: 4.824
Sterimol/B4: 9.22838	Sterimol/L: 16.8328

Surface and Volume Properties
Accessible surface: 593.74	Positive charged surface: 401.807	Negative charged surface: 191.932	Volume: 313.125
Hydrophobic surface: 485.198	Hydrophilic surface: 108.542

Pharmacophoric Properties
Hydrogen bond donors: 1	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.