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MMsINC code: MMs02365091

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1363 kcal/mol

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

Topological Properties
Globularity: 0.115159	Sterimol/B1: 2.12159	Sterimol/B2: 4.57522	Sterimol/B3: 6.10371
Sterimol/B4: 6.62613	Sterimol/L: 16.1589

Surface and Volume Properties
Accessible surface: 604.929	Positive charged surface: 358.297	Negative charged surface: 246.632	Volume: 330.875
Hydrophobic surface: 393.96	Hydrophilic surface: 210.969

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

MMs02365092
NCID-ZINC01756801