MMsINC Database Search


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MMsINC code: MMs01147182

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

S(Oc1ccc(cc1)CN(C(C)C)C(=O)NCC)(=O)(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4141 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -2.84855	SlogP: 2.6214	Reactive groups: 1

Topological Properties
Globularity: 0.0783051	Sterimol/B1: 2.49908	Sterimol/B2: 2.98521	Sterimol/B3: 4.85364
Sterimol/B4: 6.56454	Sterimol/L: 16.4657

Surface and Volume Properties
Accessible surface: 569.109	Positive charged surface: 354.341	Negative charged surface: 214.767	Volume: 310.875
Hydrophobic surface: 379.241	Hydrophilic surface: 189.868

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.