MMsINC Database Search


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MMsINC code: MMs00600726

Type: Neutral
Formula: C₁₂H₁₅NO₂S

SMILES:

S(C(=O)C)CC(C(=O)Nc1ccccc1)C

InChI:

InChI=1/C12H15NO2S/c1-9(8-16-10(2)14)12(15)13-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,13,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7609 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -3.05721	SlogP: 2.5409	Reactive groups: 0

Topological Properties
Globularity: 0.0249576	Sterimol/B1: 2.16251	Sterimol/B2: 2.54551	Sterimol/B3: 3.34453
Sterimol/B4: 6.32358	Sterimol/L: 15.8506

Surface and Volume Properties
Accessible surface: 476.245	Positive charged surface: 273.413	Negative charged surface: 202.832	Volume: 229.75
Hydrophobic surface: 357.403	Hydrophilic surface: 118.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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.