MMsINC Database Search


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MMsINC code: MMs02092656

Type: Neutral
Formula: C₈H₇NO₄S

SMILES:

S(CC(O)=O)c1ncccc1C(O)=O

InChI:

InChI=1/C8H7NO4S/c10-6(11)4-14-7-5(8(12)13)2-1-3-9-7/h1-3H,4H2,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7922 kcal/mol

Physical Properties
Molecular Weight: 213.213 g/mol	logS: -1.42464	SlogP: 0.9565	Reactive groups: 0

Topological Properties
Globularity: 0.00936338	Sterimol/B1: 2.37368	Sterimol/B2: 2.37643	Sterimol/B3: 3.0087
Sterimol/B4: 6.46947	Sterimol/L: 12.2261

Surface and Volume Properties
Accessible surface: 386.059	Positive charged surface: 237.543	Negative charged surface: 148.516	Volume: 173.25
Hydrophobic surface: 165.823	Hydrophilic surface: 220.236

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02092657
KEYORGANICS-ZINC00156729