MMsINC Database Search


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MMsINC code: MMs02130907

Type: Neutral
Formula: C₇H₆N₂OS

SMILES:

S(=O)(CC#N)c1ncccc1

InChI:

InChI=1/C7H6N2OS/c8-4-6-11(10)7-3-1-2-5-9-7/h1-3,5H,6H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7799 kcal/mol

Physical Properties
Molecular Weight: 166.204 g/mol	logS: -1.10554	SlogP: 0.712784	Reactive groups: 0

Topological Properties
Globularity: 0.0735565	Sterimol/B1: 2.44754	Sterimol/B2: 2.68502	Sterimol/B3: 3.28254
Sterimol/B4: 4.82031	Sterimol/L: 12.2152

Surface and Volume Properties
Accessible surface: 344.676	Positive charged surface: 203.6	Negative charged surface: 141.076	Volume: 149
Hydrophobic surface: 194.697	Hydrophilic surface: 149.979

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.