MMsINC Database Search


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MMsINC code: MMs03755405

Type: Neutral
Formula: C₈H₈N₂O₃S

SMILES:

S1(=O)(=O)NC(=O)CN1c1ccccc1

InChI:

InChI=1/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.57925 kcal/mol

Physical Properties
Molecular Weight: 212.229 g/mol	logS: -1.73177	SlogP: -0.1324	Reactive groups: 0

Topological Properties
Globularity: 0.0461021	Sterimol/B1: 2.79503	Sterimol/B2: 3.53656	Sterimol/B3: 3.58348
Sterimol/B4: 4.05706	Sterimol/L: 11.7344

Surface and Volume Properties
Accessible surface: 370.714	Positive charged surface: 176.452	Negative charged surface: 194.262	Volume: 171.25
Hydrophobic surface: 210.662	Hydrophilic surface: 160.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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.