MMsINC Database Search


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MMsINC code: MMs02161302

Type: Neutral
Formula: C₁₀H₁₀N₂O₂S

SMILES:

S(CCCC#N)c1ncccc1C(O)=O

InChI:

InChI=1/C10H10N2O2S/c11-5-1-2-7-15-9-8(10(13)14)4-3-6-12-9/h3-4,6H,1-2,7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7204 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -1.88986	SlogP: 2.17568	Reactive groups: 0

Topological Properties
Globularity: 0.0176744	Sterimol/B1: 2.37433	Sterimol/B2: 2.37644	Sterimol/B3: 2.96895
Sterimol/B4: 6.44978	Sterimol/L: 14.3257

Surface and Volume Properties
Accessible surface: 435.157	Positive charged surface: 283.983	Negative charged surface: 151.174	Volume: 201.875
Hydrophobic surface: 232.845	Hydrophilic surface: 202.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02161303
MAYBRIDGE-ZINC03134019