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MMsINC code: MMs01855616

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(CCC(NC(=O)Nc1cc(ccc1)C)C(O)=O)C

InChI:

InChI=1/C13H18N2O3S/c1-9-4-3-5-10(8-9)14-13(18)15-11(12(16)17)6-7-19-2/h3-5,8,11H,6-7H2,1-2H3,(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)=35.2664 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -3.0916	SlogP: 2.32282	Reactive groups: 0

Topological Properties
Globularity: 0.0510003	Sterimol/B1: 2.56749	Sterimol/B2: 3.97584	Sterimol/B3: 4.85075
Sterimol/B4: 5.90343	Sterimol/L: 15.8345

Surface and Volume Properties
Accessible surface: 540.821	Positive charged surface: 324.589	Negative charged surface: 216.232	Volume: 267.875
Hydrophobic surface: 362.172	Hydrophilic surface: 178.649

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

MMs01855617
IBS-ZINC02412337