MMsINC Database Search


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MMsINC code: MMs01364196

Type: Neutral
Formula: C₉H₁₁NO₂S

SMILES:

S(=O)(=O)(NC)\C=C\c1ccccc1

InChI:

InChI=1/C9H11NO2S/c1-10-13(11,12)8-7-9-5-3-2-4-6-9/h2-8,10H,1H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1721 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: -1.43947	SlogP: 1.2065	Reactive groups: 0

Topological Properties
Globularity: 0.0488189	Sterimol/B1: 2.34706	Sterimol/B2: 2.99417	Sterimol/B3: 4.24099
Sterimol/B4: 5.25394	Sterimol/L: 12.3377

Surface and Volume Properties
Accessible surface: 401.708	Positive charged surface: 224.005	Negative charged surface: 177.703	Volume: 184.25
Hydrophobic surface: 306.648	Hydrophilic surface: 95.06

Pharmacophoric Properties
Hydrogen bond donors: 1	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.