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MMsINC code: MMs01974891

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S(C(C(=O)Nc1ccc(OCC)cc1)C)C(=O)N

InChI:

InChI=1/C12H16N2O3S/c1-3-17-10-6-4-9(5-7-10)14-11(15)8(2)18-12(13)16/h4-8H,3H2,1-2H3,(H2,13,16)(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.806 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -3.61817	SlogP: 2.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0418519	Sterimol/B1: 2.46597	Sterimol/B2: 2.95967	Sterimol/B3: 3.86947
Sterimol/B4: 5.27843	Sterimol/L: 17.5974

Surface and Volume Properties
Accessible surface: 513.82	Positive charged surface: 321.007	Negative charged surface: 192.813	Volume: 249.5
Hydrophobic surface: 290.163	Hydrophilic surface: 223.657

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.