MMsINC Database Search


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MMsINC code: MMs01075208

Type: Neutral
Formula: C₁₀H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC)N(C)C

InChI:

InChI=1/C10H16N2O2S/c1-4-9-5-7-10(8-6-9)11-15(13,14)12(2)3/h5-8,11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.05269 kcal/mol

Physical Properties
Molecular Weight: 228.316 g/mol	logS: -1.98487	SlogP: 1.46727	Reactive groups: 0

Topological Properties
Globularity: 0.138526	Sterimol/B1: 3.43099	Sterimol/B2: 3.76267	Sterimol/B3: 3.88655
Sterimol/B4: 4.02278	Sterimol/L: 13.3192

Surface and Volume Properties
Accessible surface: 434.634	Positive charged surface: 305.529	Negative charged surface: 129.106	Volume: 216
Hydrophobic surface: 333.21	Hydrophilic surface: 101.424

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.