MMsINC Database Search


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MMsINC code: MMs00068104

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)NC(C)C)cccc2

InChI:

InChI=1/C13H16N2O2S/c1-8(2)14-12(16)7-11-13(17)15-9-5-3-4-6-10(9)18-11/h3-6,8,11H,7H2,1-2H3,(H,14,16)(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8674 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -3.46612	SlogP: 2.0141	Reactive groups: 0

Topological Properties
Globularity: 0.0795734	Sterimol/B1: 3.42038	Sterimol/B2: 3.80583	Sterimol/B3: 4.83132
Sterimol/B4: 5.34922	Sterimol/L: 13.7598

Surface and Volume Properties
Accessible surface: 488.578	Positive charged surface: 290.249	Negative charged surface: 198.33	Volume: 249
Hydrophobic surface: 319.523	Hydrophilic surface: 169.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.