MMsINC Database Search


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MMsINC code: MMs00114328

Type: Neutral
Formula: C₁₃H₈N₂O₂S

SMILES:

s1nc2cc(ccc2n1)C(Oc1ccccc1)=O

InChI:

InChI=1/C13H8N2O2S/c16-13(17-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-18-14-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1556 kcal/mol

Physical Properties
Molecular Weight: 256.285 g/mol	logS: -4.00869	SlogP: 2.9105	Reactive groups: 0

Topological Properties
Globularity: 0.0546755	Sterimol/B1: 2.99501	Sterimol/B2: 3.12289	Sterimol/B3: 3.27925
Sterimol/B4: 3.99102	Sterimol/L: 15.6753

Surface and Volume Properties
Accessible surface: 452.503	Positive charged surface: 253.204	Negative charged surface: 199.299	Volume: 225.25
Hydrophobic surface: 302.608	Hydrophilic surface: 149.895

Pharmacophoric Properties
Hydrogen bond donors: 0	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.