MMsINC Database Search


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MMsINC code: MMs00020795

Type: Neutral
Formula: C₉H₇NS

SMILES:

s1cccc1-c1cccnc1

InChI:

InChI=1/C9H7NS/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3518 kcal/mol

Physical Properties
Molecular Weight: 161.228 g/mol	logS: -2.17567	SlogP: 2.8101	Reactive groups: 0

Topological Properties
Globularity: 6.07001e-07	Sterimol/B1: 2.1787	Sterimol/B2: 2.1913	Sterimol/B3: 3.02483
Sterimol/B4: 4.51841	Sterimol/L: 11.5505

Surface and Volume Properties
Accessible surface: 338.01	Positive charged surface: 179.907	Negative charged surface: 158.103	Volume: 155.625
Hydrophobic surface: 322.184	Hydrophilic surface: 15.826

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

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Ions/Tautomers related molecules: no related molecules available.