MMsINC Database Search


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MMsINC code: MMs02126579

Type: Neutral
Formula: C₁₀H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NN=C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C10H14N2O2S/c1-8(2)11-12-15(13,14)10-6-4-9(3)5-7-10/h4-7,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1342 kcal/mol

Physical Properties
Molecular Weight: 226.3 g/mol	logS: -2.53218	SlogP: 1.66912	Reactive groups: 0

Topological Properties
Globularity: 0.125211	Sterimol/B1: 2.87266	Sterimol/B2: 2.98938	Sterimol/B3: 4.95038
Sterimol/B4: 6.16691	Sterimol/L: 13.2345

Surface and Volume Properties
Accessible surface: 449.451	Positive charged surface: 248.408	Negative charged surface: 201.043	Volume: 210.625
Hydrophobic surface: 360.629	Hydrophilic surface: 88.822

Pharmacophoric Properties
Hydrogen bond donors: 1	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.