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MMsINC code: MMs00781145

Type: Neutral
Formula: C₁₃H₁₈N₂O₂S

SMILES:

S=C(Nc1ccccc1)NC(C(CC)C)C(O)=O

InChI:

InChI=1/C13H18N2O2S/c1-3-9(2)11(12(16)17)15-13(18)14-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9646 kcal/mol

Physical Properties
Molecular Weight: 266.365 g/mol	logS: -3.88664	SlogP: 2.4723	Reactive groups: 0

Topological Properties
Globularity: 0.0628747	Sterimol/B1: 2.39429	Sterimol/B2: 3.14865	Sterimol/B3: 4.32335
Sterimol/B4: 5.33216	Sterimol/L: 15.6919

Surface and Volume Properties
Accessible surface: 495.105	Positive charged surface: 293.185	Negative charged surface: 201.921	Volume: 256.5
Hydrophobic surface: 312.486	Hydrophilic surface: 182.619

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00781146
CHEMBRIDGE-ZINC04734396