MMsINC Database Search


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MMsINC code: MMs02572430

Type: Neutral
Formula: C₁₁H₁₄N₂O₂S

SMILES:

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

InChI:

InChI=1/C11H14N2O2S/c1-8-2-4-9(5-3-8)13-11(15)7-16-6-10(12)14/h2-5H,6-7H2,1H3,(H2,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2777 kcal/mol

Physical Properties
Molecular Weight: 238.311 g/mol	logS: -3.33133	SlogP: 1.15202	Reactive groups: 0

Topological Properties
Globularity: 0.0146574	Sterimol/B1: 2.36354	Sterimol/B2: 2.88323	Sterimol/B3: 2.89962
Sterimol/B4: 4.81257	Sterimol/L: 16.9475

Surface and Volume Properties
Accessible surface: 482.418	Positive charged surface: 304.721	Negative charged surface: 177.697	Volume: 224.625
Hydrophobic surface: 297.444	Hydrophilic surface: 184.974

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.