MMsINC Database Search


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MMsINC code: MMs02224020

Type: Neutral
Formula: C₁₃H₁₀N₂O₂S

SMILES:

S1c2c(Oc3c1cccc3)c(ccc2)C(=O)NN

InChI:

InChI=1/C13H10N2O2S/c14-15-13(16)8-4-3-7-11-12(8)17-9-5-1-2-6-10(9)18-11/h1-7H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7793 kcal/mol

Physical Properties
Molecular Weight: 258.301 g/mol	logS: -4.41543	SlogP: 2.547	Reactive groups: 0

Topological Properties
Globularity: 0.00965802	Sterimol/B1: 2.1065	Sterimol/B2: 2.86303	Sterimol/B3: 2.95061
Sterimol/B4: 7.1958	Sterimol/L: 13.3424

Surface and Volume Properties
Accessible surface: 441.712	Positive charged surface: 240.411	Negative charged surface: 201.301	Volume: 227.5
Hydrophobic surface: 287.144	Hydrophilic surface: 154.568

Pharmacophoric Properties
Hydrogen bond donors: 2	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.