MMsINC Database Search


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

MMsINC code: MMs02274858

Type: Neutral
Formula: C₁₆H₁₁NOS

SMILES:

S1C=C(c2ccccc2)C(=O)N=C1c1ccccc1

InChI:

InChI=1/C16H11NOS/c18-15-14(12-7-3-1-4-8-12)11-19-16(17-15)13-9-5-2-6-10-13/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1994 kcal/mol

Physical Properties
Molecular Weight: 265.336 g/mol	logS: -4.8229	SlogP: 3.7477	Reactive groups: 0

Topological Properties
Globularity: 0.0335126	Sterimol/B1: 3.06051	Sterimol/B2: 3.18562	Sterimol/B3: 3.41963
Sterimol/B4: 4.16631	Sterimol/L: 16.5571

Surface and Volume Properties
Accessible surface: 490.985	Positive charged surface: 234.344	Negative charged surface: 256.641	Volume: 252.25
Hydrophobic surface: 404.177	Hydrophilic surface: 86.808

Pharmacophoric Properties
Hydrogen bond donors: 0	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.