MMsINC Database Search


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MMsINC code: MMs02096679

Type: Neutral
Formula: C₉H₈N₂O₂S

SMILES:

S1C(Cc2ccncc2)C(=O)NC1=O

InChI:

InChI=1/C9H8N2O2S/c12-8-7(14-9(13)11-8)5-6-1-3-10-4-2-6/h1-4,7H,5H2,(H,11,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0905 kcal/mol

Physical Properties
Molecular Weight: 208.241 g/mol	logS: -1.91833	SlogP: 0.97567	Reactive groups: 0

Topological Properties
Globularity: 0.0692763	Sterimol/B1: 2.60941	Sterimol/B2: 2.84675	Sterimol/B3: 3.51033
Sterimol/B4: 4.95288	Sterimol/L: 11.2642

Surface and Volume Properties
Accessible surface: 376.339	Positive charged surface: 223.552	Negative charged surface: 152.787	Volume: 176.375
Hydrophobic surface: 196.219	Hydrophilic surface: 180.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.