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MMsINC code: MMs02248225

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(Cc1ccccc1)CC(NC(=O)C(NC(=O)C)=C(C)C)C(O)=O

InChI:

InChI=1/C17H22N2O4S/c1-11(2)15(18-12(3)20)16(21)19-14(17(22)23)10-24-9-13-7-5-4-6-8-13/h4-8,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8257 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.29434	SlogP: 2.1856	Reactive groups: 0

Topological Properties
Globularity: 0.195464	Sterimol/B1: 2.23615	Sterimol/B2: 3.56286	Sterimol/B3: 6.56421
Sterimol/B4: 9.26103	Sterimol/L: 14.8783

Surface and Volume Properties
Accessible surface: 633.5	Positive charged surface: 391.98	Negative charged surface: 241.519	Volume: 333.125
Hydrophobic surface: 475.459	Hydrophilic surface: 158.041

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02248226
NCID-ZINC01593817