MMsINC Database Search


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MMsINC code: MMs01201627

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(Oc1ccccc1CN(C(=O)NC(C)C)C1CC1)(=O)(=O)CC

InChI:

InChI=1/C16H24N2O4S/c1-4-23(20,21)22-15-8-6-5-7-13(15)11-18(14-9-10-14)16(19)17-12(2)3/h5-8,12,14H,4,9-11H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4424 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -3.07372	SlogP: 2.7639	Reactive groups: 1

Topological Properties
Globularity: 0.330231	Sterimol/B1: 2.44162	Sterimol/B2: 2.69787	Sterimol/B3: 7.25986
Sterimol/B4: 8.33458	Sterimol/L: 13.3479

Surface and Volume Properties
Accessible surface: 573.781	Positive charged surface: 345.378	Negative charged surface: 228.402	Volume: 319.625
Hydrophobic surface: 387.565	Hydrophilic surface: 186.216

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.