MMsINC Database Search


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MMsINC code: MMs03255951

Type: Neutral
Formula: C₈H₁₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1ncc(cc1)C)CC

InChI:

InChI=1/C8H12N2O2S/c1-3-13(11,12)10-8-5-4-7(2)6-9-8/h4-6H,3H2,1-2H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.89151 kcal/mol

Physical Properties
Molecular Weight: 200.262 g/mol	logS: -0.76366	SlogP: 1.15162	Reactive groups: 0

Topological Properties
Globularity: 0.0612773	Sterimol/B1: 2.27306	Sterimol/B2: 2.77284	Sterimol/B3: 3.99452
Sterimol/B4: 5.43329	Sterimol/L: 12.4285

Surface and Volume Properties
Accessible surface: 397.655	Positive charged surface: 242.545	Negative charged surface: 155.11	Volume: 179.125
Hydrophobic surface: 282.113	Hydrophilic surface: 115.542

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.