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MMsINC code: MMs00533956

Type: Ionized
Formula: C₁₇H₂₀NO₄S-

SMILES:

S(CCC(NC(=O)c1ccc(cc1)C#CC(O)(C)C)C(=O)[O-])C

InChI:

InChI=1/C17H21NO4S/c1-17(2,22)10-8-12-4-6-13(7-5-12)15(19)18-14(16(20)21)9-11-23-3/h4-7,14,22H,9,11H2,1-3H3,(H,18,19)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4444 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -4.33463	SlogP: 0.410408	Reactive groups: 0

Topological Properties
Globularity: 0.0512991	Sterimol/B1: 2.81438	Sterimol/B2: 4.0326	Sterimol/B3: 4.77128
Sterimol/B4: 6.99472	Sterimol/L: 17.7804

Surface and Volume Properties
Accessible surface: 640.165	Positive charged surface: 349.983	Negative charged surface: 290.182	Volume: 323.5
Hydrophobic surface: 404.078	Hydrophilic surface: 236.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00533955
CHEMBLOCK-ZINC02867349