MMsINC Database Search


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MMsINC code: MMs02625538

Type: Neutral
Formula: C₁₁H₁₄N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)C=C(C)C)c1ccc(N)cc1

InChI:

InChI=1/C11H14N2O3S/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2014 kcal/mol

Physical Properties
Molecular Weight: 254.31 g/mol	logS: -2.68797	SlogP: 1.0399	Reactive groups: 0

Topological Properties
Globularity: 0.111714	Sterimol/B1: 2.45928	Sterimol/B2: 3.52271	Sterimol/B3: 3.91058
Sterimol/B4: 6.95147	Sterimol/L: 13.3979

Surface and Volume Properties
Accessible surface: 460.213	Positive charged surface: 264.501	Negative charged surface: 195.713	Volume: 228.875
Hydrophobic surface: 297.774	Hydrophilic surface: 162.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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.