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MMsINC code: MMs01796907

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(CCC(NC(=O)NC(CCc1ccccc1)C)C(O)=O)C

InChI:

InChI=1/C16H24N2O3S/c1-12(8-9-13-6-4-3-5-7-13)17-16(21)18-14(15(19)20)10-11-22-2/h3-7,12,14H,8-11H2,1-2H3,(H,19,20)(H2,17,18,21)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1222 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.15217	SlogP: 2.51317	Reactive groups: 1

Topological Properties
Globularity: 0.0611181	Sterimol/B1: 2.00789	Sterimol/B2: 3.53411	Sterimol/B3: 3.67716
Sterimol/B4: 10.524	Sterimol/L: 15.9808

Surface and Volume Properties
Accessible surface: 621.257	Positive charged surface: 381.677	Negative charged surface: 239.58	Volume: 320.75
Hydrophobic surface: 431.928	Hydrophilic surface: 189.329

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01796908
IBS-ZINC02156684