MMsINC Database Search


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

MMsINC code: MMs00069333

Type: Neutral
Formula: C₁₄H₁₂N₂OS

SMILES:

S1CCn2cc(nc12)-c1c2c(oc1C)cccc2

InChI:

InChI=1/C14H12N2OS/c1-9-13(10-4-2-3-5-12(10)17-9)11-8-16-6-7-18-14(16)15-11/h2-5,8H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7005 kcal/mol

Physical Properties
Molecular Weight: 256.329 g/mol	logS: -5.80899	SlogP: 3.97682	Reactive groups: 0

Topological Properties
Globularity: 0.0152658	Sterimol/B1: 2.24343	Sterimol/B2: 2.43665	Sterimol/B3: 2.51036
Sterimol/B4: 8.17275	Sterimol/L: 13.9331

Surface and Volume Properties
Accessible surface: 464.463	Positive charged surface: 267.128	Negative charged surface: 186.165	Volume: 238.875
Hydrophobic surface: 361.738	Hydrophilic surface: 102.725

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.