MMsINC Database Search


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MMsINC code: MMs03374262

Type: Neutral
Formula: C₁₃H₁₉NOS

SMILES:

S(C(C)C)C(=O)N(C(C)c1ccccc1)C

InChI:

InChI=1/C13H19NOS/c1-10(2)16-13(15)14(4)11(3)12-8-6-5-7-9-12/h5-11H,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4471 kcal/mol

Physical Properties
Molecular Weight: 237.367 g/mol	logS: -3.45449	SlogP: 4.0365	Reactive groups: 0

Topological Properties
Globularity: 0.156041	Sterimol/B1: 2.77795	Sterimol/B2: 2.93817	Sterimol/B3: 4.65337
Sterimol/B4: 5.49805	Sterimol/L: 13.8624

Surface and Volume Properties
Accessible surface: 475.834	Positive charged surface: 305.504	Negative charged surface: 170.33	Volume: 247.25
Hydrophobic surface: 375.07	Hydrophilic surface: 100.764

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