MMsINC Database Search


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MMsINC code: MMs00228086

Type: Neutral
Formula: C₁₂H₁₂N₂OS

SMILES:

s1cccc1CNC(=O)c1ccccc1N

InChI:

InChI=1/C12H12N2OS/c13-11-6-2-1-5-10(11)12(15)14-8-9-4-3-7-16-9/h1-7H,8,13H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2534 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -2.82646	SlogP: 2.5267	Reactive groups: 0

Topological Properties
Globularity: 0.0403966	Sterimol/B1: 2.55561	Sterimol/B2: 3.37524	Sterimol/B3: 3.80053
Sterimol/B4: 6.07293	Sterimol/L: 14.0903

Surface and Volume Properties
Accessible surface: 452.254	Positive charged surface: 241.299	Negative charged surface: 210.956	Volume: 219
Hydrophobic surface: 362.92	Hydrophilic surface: 89.334

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.