MMsINC Database Search


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MMsINC code: MMs01731957

Type: Neutral
Formula: C₁₀H₁₂N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C)C(=O)N

InChI:

InChI=1/C10H12N2O2S/c1-7-2-4-8(5-3-7)12-9(13)6-15-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9978 kcal/mol

Physical Properties
Molecular Weight: 224.284 g/mol	logS: -3.38729	SlogP: 1.74542	Reactive groups: 0

Topological Properties
Globularity: 0.0153531	Sterimol/B1: 2.44735	Sterimol/B2: 2.8391	Sterimol/B3: 2.99611
Sterimol/B4: 4.68112	Sterimol/L: 15.7958

Surface and Volume Properties
Accessible surface: 449.211	Positive charged surface: 264.284	Negative charged surface: 184.927	Volume: 206.375
Hydrophobic surface: 258.138	Hydrophilic surface: 191.073

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.