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MMsINC code: MMs00453492

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(CCC(NC(=O)Nc1ccccc1C)C(O)=O)C

InChI:

InChI=1/C13H18N2O3S/c1-9-5-3-4-6-10(9)14-13(18)15-11(12(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7333 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -2.77815	SlogP: 2.32282	Reactive groups: 0

Topological Properties
Globularity: 0.0653254	Sterimol/B1: 2.55122	Sterimol/B2: 2.55224	Sterimol/B3: 4.27566
Sterimol/B4: 8.34205	Sterimol/L: 15.1708

Surface and Volume Properties
Accessible surface: 537.062	Positive charged surface: 318.242	Negative charged surface: 218.82	Volume: 264.25
Hydrophobic surface: 370.448	Hydrophilic surface: 166.614

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00453493
AURORAFEINCHEMIE-ZINC02434840