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MMsINC code: MMs00453076

Type: Ionized
Formula: C₁₄H₁₉N₂O₄S-

SMILES:

S(CCC(NC(=O)NCc1cc(OC)ccc1)C(=O)[O-])C

InChI:

InChI=1/C14H20N2O4S/c1-20-11-5-3-4-10(8-11)9-15-14(19)16-12(13(17)18)6-7-21-2/h3-5,8,12H,6-7,9H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9483 kcal/mol

Physical Properties
Molecular Weight: 311.382 g/mol	logS: -2.87255	SlogP: 0.6324	Reactive groups: 1

Topological Properties
Globularity: 0.0483414	Sterimol/B1: 2.90255	Sterimol/B2: 3.92752	Sterimol/B3: 4.77151
Sterimol/B4: 5.64366	Sterimol/L: 17.018

Surface and Volume Properties
Accessible surface: 584.034	Positive charged surface: 358.612	Negative charged surface: 225.422	Volume: 291.375
Hydrophobic surface: 395.298	Hydrophilic surface: 188.736

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:

MMs00453075
AURORAFEINCHEMIE-ZINC02400101