MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00064876

Type: Neutral
Formula: C₁₁H₁₀N₂OS

SMILES:

s1cccc1C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C11H10N2OS/c1-8-4-2-6-10(12-8)13-11(14)9-5-3-7-15-9/h2-7H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3097 kcal/mol

Physical Properties
Molecular Weight: 218.28 g/mol	logS: -2.52805	SlogP: 2.70382	Reactive groups: 0

Topological Properties
Globularity: 0.00589706	Sterimol/B1: 2.16562	Sterimol/B2: 2.17259	Sterimol/B3: 2.51168
Sterimol/B4: 6.36574	Sterimol/L: 13.7101

Surface and Volume Properties
Accessible surface: 427.049	Positive charged surface: 218.714	Negative charged surface: 208.334	Volume: 203.625
Hydrophobic surface: 370.421	Hydrophilic surface: 56.628

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.