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MMsINC code: MMs03231852

Type: Ionized
Formula: C₁₄H₁₇N₂O₃S-

SMILES:

S1C(C)(C)C(NC1c1ccc(NC(=O)C)cc1)C(=O)[O-]

InChI:

InChI=1/C14H18N2O3S/c1-8(17)15-10-6-4-9(5-7-10)12-16-11(13(18)19)14(2,3)20-12/h4-7,11-12,16H,1-3H3,(H,15,17)(H,18,19)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0271 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -3.26699	SlogP: 0.9726	Reactive groups: 0

Topological Properties
Globularity: 0.0735254	Sterimol/B1: 3.17934	Sterimol/B2: 3.83045	Sterimol/B3: 4.59593
Sterimol/B4: 4.98875	Sterimol/L: 16.2053

Surface and Volume Properties
Accessible surface: 515.305	Positive charged surface: 288.11	Negative charged surface: 227.196	Volume: 274.375
Hydrophobic surface: 310.601	Hydrophilic surface: 204.704

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

MMs03231851
PUBCHEM-ZINC05283589