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MMsINC code: MMs02860112

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC(CC(C)C)C(O)=O)C

InChI:

InChI=1/C16H24N2O5S/c1-12(2)9-14(16(20)21)17-15(19)11-18(24(3,22)23)10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1488 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.97031	SlogP: 1.3301	Reactive groups: 0

Topological Properties
Globularity: 0.0755578	Sterimol/B1: 1.969	Sterimol/B2: 3.91578	Sterimol/B3: 5.29651
Sterimol/B4: 7.67196	Sterimol/L: 15.4007

Surface and Volume Properties
Accessible surface: 601.585	Positive charged surface: 355.856	Negative charged surface: 245.728	Volume: 333.5
Hydrophobic surface: 392.258	Hydrophilic surface: 209.327

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02860113
PUBCHEM-ZINC02033662