MMsINC Database Search


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MMsINC code: MMs00255260

Type: Neutral
Formula: C₁₁H₁₄N₂O₂S

SMILES:

S(=O)(=O)(N(CCC#N)C)c1ccc(cc1)C

InChI:

InChI=1/C11H14N2O2S/c1-10-4-6-11(7-5-10)16(14,15)13(2)9-3-8-12/h4-7H,3,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8759 kcal/mol

Physical Properties
Molecular Weight: 238.311 g/mol	logS: -2.03165	SlogP: 1.5292	Reactive groups: 0

Topological Properties
Globularity: 0.142957	Sterimol/B1: 2.72584	Sterimol/B2: 4.84818	Sterimol/B3: 4.98429
Sterimol/B4: 5.19749	Sterimol/L: 11.9281

Surface and Volume Properties
Accessible surface: 443.634	Positive charged surface: 259.96	Negative charged surface: 183.674	Volume: 222.75
Hydrophobic surface: 305.085	Hydrophilic surface: 138.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.