MMsINC Database Search


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MMsINC code: MMs00044402

Type: Neutral
Formula: C₉H₁₁NO₂S

SMILES:

S(=O)(=O)(C)c1cc2CCNc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5017 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: -1.5059	SlogP: 1.05807	Reactive groups: 0

Topological Properties
Globularity: 0.0841825	Sterimol/B1: 2.07308	Sterimol/B2: 3.04925	Sterimol/B3: 4.18292
Sterimol/B4: 4.848	Sterimol/L: 11.809

Surface and Volume Properties
Accessible surface: 375.268	Positive charged surface: 234.059	Negative charged surface: 141.209	Volume: 176.375
Hydrophobic surface: 266.412	Hydrophilic surface: 108.856

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.