MMsINC Database Search


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MMsINC code: MMs00230892

Type: Neutral
Formula: C₉H₈N₂O₂S

SMILES:

S1C(Nc2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C9H8N2O2S/c12-7-8(14-9(13)11-7)10-6-4-2-1-3-5-6/h1-5,8,10H,(H,11,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6237 kcal/mol

Physical Properties
Molecular Weight: 208.241 g/mol	logS: -2.81863	SlogP: 1.4076	Reactive groups: 0

Topological Properties
Globularity: 0.0661178	Sterimol/B1: 3.50978	Sterimol/B2: 3.64903	Sterimol/B3: 3.82576
Sterimol/B4: 4.17093	Sterimol/L: 12.8443

Surface and Volume Properties
Accessible surface: 386.602	Positive charged surface: 181.579	Negative charged surface: 205.022	Volume: 177
Hydrophobic surface: 193.784	Hydrophilic surface: 192.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.