MMsINC Database Search


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MMsINC code: MMs00043319

Type: Neutral
Formula: C₁₃H₁₂N₂OS

SMILES:

S(c1ncccc1C(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C13H12N2OS/c1-9-4-6-10(7-5-9)17-13-11(12(14)16)3-2-8-15-13/h2-8H,1H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2569 kcal/mol

Physical Properties
Molecular Weight: 244.318 g/mol	logS: -4.0093	SlogP: 2.64012	Reactive groups: 0

Topological Properties
Globularity: 0.0725035	Sterimol/B1: 3.55133	Sterimol/B2: 3.76892	Sterimol/B3: 4.40352
Sterimol/B4: 4.51021	Sterimol/L: 14.1769

Surface and Volume Properties
Accessible surface: 455.398	Positive charged surface: 281.695	Negative charged surface: 173.704	Volume: 230.75
Hydrophobic surface: 333.803	Hydrophilic surface: 121.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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.