MMsINC Database Search


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MMsINC code: MMs01844297

Type: Neutral
Formula: C₁₀H₁₀N₂O₂S

SMILES:

s1c2cc(OC)ccc2nc1C(NO)=C

InChI:

InChI=1/C10H10N2O2S/c1-6(12-13)10-11-8-4-3-7(14-2)5-9(8)15-10/h3-5,12-13H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5516 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -1.98228	SlogP: 2.2544	Reactive groups: 1

Topological Properties
Globularity: 0.00472982	Sterimol/B1: 2.37469	Sterimol/B2: 2.3754	Sterimol/B3: 3.7674
Sterimol/B4: 4.14474	Sterimol/L: 14.8257

Surface and Volume Properties
Accessible surface: 425.618	Positive charged surface: 258.726	Negative charged surface: 166.892	Volume: 199.375
Hydrophobic surface: 273.415	Hydrophilic surface: 152.203

Pharmacophoric Properties
Hydrogen bond donors: 2	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.