MMsINC Database Search


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MMsINC code: MMs02349250

Type: Neutral
Formula: C₉H₁₁NO₂S

SMILES:

S1(=O)(=O)N(CCC1)c1ccccc1

InChI:

InChI=1/C9H11NO2S/c11-13(12)8-4-7-10(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4317 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: -1.64905	SlogP: 1.2265	Reactive groups: 0

Topological Properties
Globularity: 0.0723359	Sterimol/B1: 3.10144	Sterimol/B2: 3.58162	Sterimol/B3: 3.75303
Sterimol/B4: 4.07729	Sterimol/L: 11.5132

Surface and Volume Properties
Accessible surface: 374.459	Positive charged surface: 206.103	Negative charged surface: 168.356	Volume: 176.625
Hydrophobic surface: 311.041	Hydrophilic surface: 63.418

Pharmacophoric Properties
Hydrogen bond donors: 0	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.