MMsINC Database Search


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MMsINC code: MMs03805547

Type: Neutral
Formula: C₈H₇NO₂S

SMILES:

S1(=O)CC(=O)Nc2c1cccc2

InChI:

InChI=1/C8H7NO2S/c10-8-5-12(11)7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9968 kcal/mol

Physical Properties
Molecular Weight: 181.215 g/mol	logS: -2.02598	SlogP: 0.7463	Reactive groups: 0

Topological Properties
Globularity: 0.0700569	Sterimol/B1: 2.97779	Sterimol/B2: 3.21486	Sterimol/B3: 3.52923
Sterimol/B4: 4.67908	Sterimol/L: 10.0068

Surface and Volume Properties
Accessible surface: 335.52	Positive charged surface: 188.898	Negative charged surface: 146.622	Volume: 152.5
Hydrophobic surface: 211.502	Hydrophilic surface: 124.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.