MMsINC Database Search


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MMsINC code: MMs03228623

Type: Neutral
Formula: C₇H₁₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1nccc(c1)C)C

InChI:

InChI=1/C7H10N2O2S/c1-6-3-4-8-7(5-6)9-12(2,10)11/h3-5H,1-2H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.164862 kcal/mol

Physical Properties
Molecular Weight: 186.235 g/mol	logS: -0.7499	SlogP: 0.76152	Reactive groups: 0

Topological Properties
Globularity: 0.0786971	Sterimol/B1: 2.86604	Sterimol/B2: 2.94469	Sterimol/B3: 3.85367
Sterimol/B4: 4.9359	Sterimol/L: 11.226

Surface and Volume Properties
Accessible surface: 369.55	Positive charged surface: 216.117	Negative charged surface: 153.433	Volume: 161.75
Hydrophobic surface: 268.177	Hydrophilic surface: 101.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.