MMsINC Database Search


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MMsINC code: MMs02993954

Type: Neutral
Formula: C₉H₉NO₂S

SMILES:

S(Cc1cc(OC)c(O)cc1)C#N

InChI:

InChI=1/C9H9NO2S/c1-12-9-4-7(5-13-6-10)2-3-8(9)11/h2-4,11H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0206 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -2.47208	SlogP: 2.38148	Reactive groups: 0

Topological Properties
Globularity: 0.0442486	Sterimol/B1: 2.11788	Sterimol/B2: 2.52969	Sterimol/B3: 3.31552
Sterimol/B4: 7.12815	Sterimol/L: 12.5583

Surface and Volume Properties
Accessible surface: 403.602	Positive charged surface: 247.552	Negative charged surface: 156.05	Volume: 180
Hydrophobic surface: 216.639	Hydrophilic surface: 186.963

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.