MMsINC Database Search


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MMsINC code: MMs00442511

Type: Neutral
Formula: C₉H₁₂N₂O₂S

SMILES:

S(=O)(=O)(NC)c1cc2CCNc2cc1

InChI:

InChI=1/C9H12N2O2S/c1-10-14(12,13)8-2-3-9-7(6-8)4-5-11-9/h2-3,6,10-11H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7344 kcal/mol

Physical Properties
Molecular Weight: 212.273 g/mol	logS: -1.20319	SlogP: 0.56267	Reactive groups: 0

Topological Properties
Globularity: 0.104085	Sterimol/B1: 2.35632	Sterimol/B2: 2.433	Sterimol/B3: 4.66425
Sterimol/B4: 5.63321	Sterimol/L: 11.2692

Surface and Volume Properties
Accessible surface: 394.623	Positive charged surface: 276.109	Negative charged surface: 118.513	Volume: 188
Hydrophobic surface: 261.315	Hydrophilic surface: 133.308

Pharmacophoric Properties
Hydrogen bond donors: 2	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.