MMsINC Database Search


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MMsINC code: MMs00019574

Type: Neutral
Formula: C₇H₆N₂O₂S

SMILES:

S(=O)(=O)(CC#N)c1ncccc1

InChI:

InChI=1/C7H6N2O2S/c8-4-6-12(10,11)7-3-1-2-5-9-7/h1-3,5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5898 kcal/mol

Physical Properties
Molecular Weight: 182.203 g/mol	logS: -0.95606	SlogP: 0.378884	Reactive groups: 0

Topological Properties
Globularity: 0.095575	Sterimol/B1: 2.4791	Sterimol/B2: 2.64953	Sterimol/B3: 3.59369
Sterimol/B4: 4.83233	Sterimol/L: 12.2631

Surface and Volume Properties
Accessible surface: 349.84	Positive charged surface: 181.814	Negative charged surface: 168.025	Volume: 153.25
Hydrophobic surface: 197.377	Hydrophilic surface: 152.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.