MMsINC Database Search


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MMsINC code: MMs03481532

Type: Neutral
Formula: C₈H₉NO₃S

SMILES:

s1cccc1C(=O)CC(N)C(O)=O

InChI:

InChI=1/C8H9NO3S/c9-5(8(11)12)4-6(10)7-2-1-3-13-7/h1-3,5H,4,9H2,(H,11,12)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4272 kcal/mol

Physical Properties
Molecular Weight: 199.23 g/mol	logS: -1.06558	SlogP: 0.7328	Reactive groups: 0

Topological Properties
Globularity: 0.06267	Sterimol/B1: 2.65706	Sterimol/B2: 3.03417	Sterimol/B3: 3.56245
Sterimol/B4: 3.75878	Sterimol/L: 12.1504

Surface and Volume Properties
Accessible surface: 376.423	Positive charged surface: 187.502	Negative charged surface: 188.921	Volume: 170.125
Hydrophobic surface: 209.156	Hydrophilic surface: 167.267

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.