MMsINC Database Search


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MMsINC code: MMs02437793

Type: Neutral
Formula: C₁₁H₁₆N₂O₂S

SMILES:

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

InChI:

InChI=1/C11H16N2O2S/c1-9(2)8-12-13-16(14,15)11-6-4-10(3)5-7-11/h4-9,13H,1-3H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6823 kcal/mol

Physical Properties
Molecular Weight: 240.327 g/mol	logS: -2.62956	SlogP: 1.91512	Reactive groups: 0

Topological Properties
Globularity: 0.104821	Sterimol/B1: 2.3763	Sterimol/B2: 3.22266	Sterimol/B3: 3.68525
Sterimol/B4: 7.30612	Sterimol/L: 13.7581

Surface and Volume Properties
Accessible surface: 484.518	Positive charged surface: 287.562	Negative charged surface: 196.956	Volume: 228.5
Hydrophobic surface: 345.951	Hydrophilic surface: 138.567

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.