MMsINC Database Search


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MMsINC code: MMs02657456

Type: Neutral
Formula: C₉H₇NOS

SMILES:

S1CC(=CC1=O)c1ncccc1

InChI:

InChI=1/C9H7NOS/c11-9-5-7(6-12-9)8-3-1-2-4-10-8/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.825 kcal/mol

Physical Properties
Molecular Weight: 177.227 g/mol	logS: -2.29666	SlogP: 1.7384	Reactive groups: 0

Topological Properties
Globularity: 0.0139908	Sterimol/B1: 2.378	Sterimol/B2: 2.38203	Sterimol/B3: 2.43062
Sterimol/B4: 4.81201	Sterimol/L: 11.5475

Surface and Volume Properties
Accessible surface: 353.391	Positive charged surface: 183.068	Negative charged surface: 170.323	Volume: 164.25
Hydrophobic surface: 227.138	Hydrophilic surface: 126.253

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

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Ions/Tautomers related molecules: no related molecules available.