MMsINC Database Search


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MMsINC code: MMs03959003

Type: Neutral
Formula: C₉H₁₁NO₂S

SMILES:

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

InChI:

InChI=1/C9H11NO2S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h2-7H,10H2,1H3/b7-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5482 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: -1.52638	SlogP: 1.5761	Reactive groups: 0

Topological Properties
Globularity: 0.114411	Sterimol/B1: 2.37366	Sterimol/B2: 3.08072	Sterimol/B3: 4.74501
Sterimol/B4: 5.11288	Sterimol/L: 12.5384

Surface and Volume Properties
Accessible surface: 394.573	Positive charged surface: 218.01	Negative charged surface: 176.563	Volume: 179.875
Hydrophobic surface: 260.494	Hydrophilic surface: 134.079

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.