MMsINC Database Search


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MMsINC code: MMs00073608

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C13H16N2O2S/c1-13(2,3)15-18(16,17)11-8-4-6-10-7-5-9-14-12(10)11/h4-9,15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4232 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -2.79303	SlogP: 2.3116	Reactive groups: 0

Topological Properties
Globularity: 0.190014	Sterimol/B1: 2.40299	Sterimol/B2: 4.92129	Sterimol/B3: 4.92519
Sterimol/B4: 6.06377	Sterimol/L: 11.4587

Surface and Volume Properties
Accessible surface: 444.967	Positive charged surface: 269.27	Negative charged surface: 172.347	Volume: 243
Hydrophobic surface: 327.763	Hydrophilic surface: 117.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.