MMsINC Database Search


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MMsINC code: MMs02816517

Type: Neutral
Formula: C₉H₁₄N₂O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cccnc1

InChI:

InChI=1/C9H14N2O2S/c1-3-11(4-2)14(12,13)9-6-5-7-10-8-9/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6028 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: -0.69472	SlogP: 1.1121	Reactive groups: 0

Topological Properties
Globularity: 0.170135	Sterimol/B1: 2.45532	Sterimol/B2: 2.53423	Sterimol/B3: 5.12595
Sterimol/B4: 5.96272	Sterimol/L: 11.7263

Surface and Volume Properties
Accessible surface: 395.511	Positive charged surface: 254.737	Negative charged surface: 140.774	Volume: 199.5
Hydrophobic surface: 285.096	Hydrophilic surface: 110.415

Pharmacophoric Properties
Hydrogen bond donors: 0	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.