MMsINC Database Search


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

MMsINC code: MMs00276135

Type: Neutral
Formula: C₁₁H₁₀N₂OS

SMILES:

S(CC=C)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C11H10N2OS/c1-2-7-15-11-12-9-6-4-3-5-8(9)10(14)13-11/h2-6H,1,7H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.06385 kcal/mol

Physical Properties
Molecular Weight: 218.28 g/mol	logS: -3.73552	SlogP: 2.3367	Reactive groups: 0

Topological Properties
Globularity: 0.0243523	Sterimol/B1: 2.33638	Sterimol/B2: 3.29205	Sterimol/B3: 3.80324
Sterimol/B4: 5.4129	Sterimol/L: 14.1072

Surface and Volume Properties
Accessible surface: 420.105	Positive charged surface: 227.709	Negative charged surface: 192.396	Volume: 202.875
Hydrophobic surface: 247.802	Hydrophilic surface: 172.303

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.