MMsINC Database Search


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MMsINC code: MMs01740740

Type: Neutral
Formula: C₉H₈N₂OS

SMILES:

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

InChI:

InChI=1/C9H8N2OS/c1-13-9-10-7-5-3-2-4-6(7)8(12)11-9/h2-5H,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.77952 kcal/mol

Physical Properties
Molecular Weight: 192.242 g/mol	logS: -3.23929	SlogP: 1.7805	Reactive groups: 0

Topological Properties
Globularity: 0.011591	Sterimol/B1: 2.37484	Sterimol/B2: 2.37516	Sterimol/B3: 3.26515
Sterimol/B4: 5.74607	Sterimol/L: 11.9535

Surface and Volume Properties
Accessible surface: 372.702	Positive charged surface: 197.169	Negative charged surface: 175.533	Volume: 172.375
Hydrophobic surface: 244.197	Hydrophilic surface: 128.505

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

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Ions/Tautomers related molecules: no related molecules available.