MMsINC Database Search


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MMsINC code: MMs00056551

Type: Neutral
Formula: C₁₀H₁₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(N)ccc1

InChI:

InChI=1/C10H14N2O2S/c11-9-4-3-5-10(8-9)15(13,14)12-6-1-2-7-12/h3-5,8H,1-2,6-7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7095 kcal/mol

Physical Properties
Molecular Weight: 226.3 g/mol	logS: -1.5717	SlogP: 1.0533	Reactive groups: 0

Topological Properties
Globularity: 0.15861	Sterimol/B1: 2.40899	Sterimol/B2: 2.80357	Sterimol/B3: 5.00073
Sterimol/B4: 5.6226	Sterimol/L: 11.7968

Surface and Volume Properties
Accessible surface: 417.523	Positive charged surface: 270.707	Negative charged surface: 146.816	Volume: 205.875
Hydrophobic surface: 297.428	Hydrophilic surface: 120.095

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.