MMsINC Database Search


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MMsINC code: MMs00127020

Type: Neutral
Formula: C₁₃H₁₉NOS

SMILES:

S(Cc1ccccc1)C(C(=O)NC(C)C)C

InChI:

InChI=1/C13H19NOS/c1-10(2)14-13(15)11(3)16-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6341 kcal/mol

Physical Properties
Molecular Weight: 237.367 g/mol	logS: -3.50452	SlogP: 3.0993	Reactive groups: 0

Topological Properties
Globularity: 0.0493487	Sterimol/B1: 2.08561	Sterimol/B2: 2.95434	Sterimol/B3: 3.54254
Sterimol/B4: 6.03677	Sterimol/L: 16.2677

Surface and Volume Properties
Accessible surface: 500.661	Positive charged surface: 308.711	Negative charged surface: 191.951	Volume: 247.875
Hydrophobic surface: 378.452	Hydrophilic surface: 122.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.