MMsINC Database Search


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MMsINC code: MMs01678122

Type: Neutral
Formula: C₁₄H₈N₂O₂S

SMILES:

s1c2ncccc2c(O)c1-c1oc2c(n1)cccc2

InChI:

InChI=1/C14H8N2O2S/c17-11-8-4-3-7-15-14(8)19-12(11)13-16-9-5-1-2-6-10(9)18-13/h1-7,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1923 kcal/mol

Physical Properties
Molecular Weight: 268.296 g/mol	logS: -5.31419	SlogP: 3.8101	Reactive groups: 0

Topological Properties
Globularity: 0.00155183	Sterimol/B1: 2.17974	Sterimol/B2: 2.2297	Sterimol/B3: 3.54293
Sterimol/B4: 4.53754	Sterimol/L: 15.6169

Surface and Volume Properties
Accessible surface: 467.262	Positive charged surface: 255.315	Negative charged surface: 206.355	Volume: 233.75
Hydrophobic surface: 362.092	Hydrophilic surface: 105.17

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.