MMsINC Database Search


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MMsINC code: MMs02239146

Type: Neutral
Formula: C₉H₁₁N₃O₂S

SMILES:

S(=O)(=O)(N(N)CCC#N)c1ccccc1

InChI:

InChI=1/C9H11N3O2S/c10-7-4-8-12(11)15(13,14)9-5-2-1-3-6-9/h1-3,5-6H,4,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.835 kcal/mol

Physical Properties
Molecular Weight: 225.272 g/mol	logS: -1.46208	SlogP: 0.464684	Reactive groups: 0

Topological Properties
Globularity: 0.0910141	Sterimol/B1: 2.65092	Sterimol/B2: 3.50356	Sterimol/B3: 4.17077
Sterimol/B4: 4.67925	Sterimol/L: 13.1949

Surface and Volume Properties
Accessible surface: 418.427	Positive charged surface: 223.825	Negative charged surface: 194.602	Volume: 199.75
Hydrophobic surface: 236.851	Hydrophilic surface: 181.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.