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MMsINC code: MMs00453075

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

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)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8702 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.6121	SlogP: 1.9671	Reactive groups: 1

Topological Properties
Globularity: 0.0613134	Sterimol/B1: 2.13236	Sterimol/B2: 5.34165	Sterimol/B3: 5.5986
Sterimol/B4: 5.73645	Sterimol/L: 16.6076

Surface and Volume Properties
Accessible surface: 597.224	Positive charged surface: 389.49	Negative charged surface: 207.734	Volume: 292.5
Hydrophobic surface: 398.603	Hydrophilic surface: 198.621

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00453076
AURORAFEINCHEMIE-ZINC02400101