MMsINC Database Search


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MMsINC code: MMs01243200

Type: Neutral
Formula: C₈H₁₁NO₂S

SMILES:

S(=O)(=O)(CC)c1ccc(N)cc1

InChI:

InChI=1/C8H11NO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5742 kcal/mol

Physical Properties
Molecular Weight: 185.247 g/mol	logS: -1.57366	SlogP: 1.0624	Reactive groups: 0

Topological Properties
Globularity: 0.0719773	Sterimol/B1: 2.44838	Sterimol/B2: 3.62237	Sterimol/B3: 3.62408
Sterimol/B4: 3.8611	Sterimol/L: 12.065

Surface and Volume Properties
Accessible surface: 362.929	Positive charged surface: 210.892	Negative charged surface: 152.037	Volume: 170
Hydrophobic surface: 221.933	Hydrophilic surface: 140.996

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.