MMsINC Database Search


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MMsINC code: MMs02109316

Type: Neutral
Formula: C₈H₇NO₃S

SMILES:

S1(=O)(=O)CC(=O)Nc2c1cccc2

InChI:

InChI=1/C8H7NO3S/c10-8-5-13(11,12)7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9917 kcal/mol

Physical Properties
Molecular Weight: 197.214 g/mol	logS: -1.8765	SlogP: 0.4124	Reactive groups: 0

Topological Properties
Globularity: 0.0695587	Sterimol/B1: 2.89991	Sterimol/B2: 3.29136	Sterimol/B3: 3.67545
Sterimol/B4: 5.13857	Sterimol/L: 10.0572

Surface and Volume Properties
Accessible surface: 343.721	Positive charged surface: 163.439	Negative charged surface: 180.282	Volume: 157.125
Hydrophobic surface: 206.036	Hydrophilic surface: 137.685

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.