MMsINC Database Search


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

MMsINC code: MMs02146708

Type: Neutral
Formula: C₁₀H₉NOS

SMILES:

s1c2c(cccc2)c(C)c1\C=N\O

InChI:

InChI=1/C10H9NOS/c1-7-8-4-2-3-5-9(8)13-10(7)6-11-12/h2-6,12H,1H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9404 kcal/mol

Physical Properties
Molecular Weight: 191.254 g/mol	logS: -3.02003	SlogP: 3.01782	Reactive groups: 0

Topological Properties
Globularity: 0.00908049	Sterimol/B1: 2.06402	Sterimol/B2: 2.17897	Sterimol/B3: 2.51169
Sterimol/B4: 6.41097	Sterimol/L: 12.7169

Surface and Volume Properties
Accessible surface: 382.081	Positive charged surface: 193.312	Negative charged surface: 183.474	Volume: 179.375
Hydrophobic surface: 285.636	Hydrophilic surface: 96.445

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.