MMsINC Database Search


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MMsINC code: MMs03720723

Type: Neutral
Formula: C₁₁H₁₅NOS

SMILES:

S(Cc1ccccc1)CC(=O)N(C)C

InChI:

InChI=1/C11H15NOS/c1-12(2)11(13)9-14-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4073 kcal/mol

Physical Properties
Molecular Weight: 209.313 g/mol	logS: -2.4169	SlogP: 2.2744	Reactive groups: 0

Topological Properties
Globularity: 0.0704557	Sterimol/B1: 2.36959	Sterimol/B2: 3.59902	Sterimol/B3: 3.65366
Sterimol/B4: 4.40737	Sterimol/L: 15.0872

Surface and Volume Properties
Accessible surface: 446.706	Positive charged surface: 313.357	Negative charged surface: 133.349	Volume: 214.875
Hydrophobic surface: 380.164	Hydrophilic surface: 66.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.