MMsINC Database Search


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MMsINC code: MMs00910330

Type: Neutral
Formula: C₉H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)N(C)C

InChI:

InChI=1/C9H14N2O2S/c1-8-5-4-6-9(7-8)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)=2.44112 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: -1.46965	SlogP: 1.21332	Reactive groups: 0

Topological Properties
Globularity: 0.203868	Sterimol/B1: 2.43834	Sterimol/B2: 3.54054	Sterimol/B3: 4.1501
Sterimol/B4: 5.87051	Sterimol/L: 11.5058

Surface and Volume Properties
Accessible surface: 405.077	Positive charged surface: 274.385	Negative charged surface: 130.691	Volume: 197.375
Hydrophobic surface: 327.058	Hydrophilic surface: 78.019

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.