MMsINC Database Search


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MMsINC code: MMs00504920

Type: Neutral
Formula: C₁₃H₁₂N₂OS

SMILES:

S=C(Nc1ccccc1OC)c1ncccc1

InChI:

InChI=1/C13H12N2OS/c1-16-12-8-3-2-6-10(12)15-13(17)11-7-4-5-9-14-11/h2-9H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.882 kcal/mol

Physical Properties
Molecular Weight: 244.318 g/mol	logS: -3.53499	SlogP: 2.8778	Reactive groups: 0

Topological Properties
Globularity: 0.0400372	Sterimol/B1: 2.51371	Sterimol/B2: 3.04265	Sterimol/B3: 3.37991
Sterimol/B4: 7.36953	Sterimol/L: 13.8471

Surface and Volume Properties
Accessible surface: 463.899	Positive charged surface: 292.735	Negative charged surface: 171.164	Volume: 233.125
Hydrophobic surface: 378.648	Hydrophilic surface: 85.251

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.