MMsINC Database Search


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MMsINC code: MMs00044390

Type: Neutral
Formula: C₁₀H₁₄N₂O₂S

SMILES:

S(=O)(=O)(N(C)C)c1cc2CCNc2cc1

InChI:

InChI=1/C10H14N2O2S/c1-12(2)15(13,14)9-3-4-10-8(7-9)5-6-11-10/h3-4,7,11H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3509 kcal/mol

Physical Properties
Molecular Weight: 226.3 g/mol	logS: -1.27877	SlogP: 0.90487	Reactive groups: 0

Topological Properties
Globularity: 0.0945138	Sterimol/B1: 2.17643	Sterimol/B2: 2.56615	Sterimol/B3: 4.40104
Sterimol/B4: 6.02951	Sterimol/L: 12.2306

Surface and Volume Properties
Accessible surface: 422.066	Positive charged surface: 311.725	Negative charged surface: 110.341	Volume: 207.875
Hydrophobic surface: 323.667	Hydrophilic surface: 98.399

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.