MMsINC Database Search


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MMsINC code: MMs02627557

Type: Neutral
Formula: C₉H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1C)N(C)C

InChI:

InChI=1/C9H14N2O2S/c1-8-6-4-5-7-9(8)10-14(12,13)11(2)3/h4-7,10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.40125 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: -1.1562	SlogP: 1.21332	Reactive groups: 0

Topological Properties
Globularity: 0.228774	Sterimol/B1: 1.97834	Sterimol/B2: 3.28942	Sterimol/B3: 3.9905
Sterimol/B4: 6.79547	Sterimol/L: 10.7787

Surface and Volume Properties
Accessible surface: 394.195	Positive charged surface: 261.153	Negative charged surface: 133.042	Volume: 198.375
Hydrophobic surface: 319.73	Hydrophilic surface: 74.465

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.