MMsINC Database Search


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MMsINC code: MMs01532838

Type: Neutral
Formula: C₉H₉O₃S-

SMILES:

S(=O)(CC)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C9H10O3S/c1-2-13(12)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3008 kcal/mol

Physical Properties
Molecular Weight: 197.234 g/mol	logS: -2.23211	SlogP: 0.1776	Reactive groups: 0

Topological Properties
Globularity: 0.0833994	Sterimol/B1: 2.45473	Sterimol/B2: 3.90307	Sterimol/B3: 4.06778
Sterimol/B4: 5.08471	Sterimol/L: 11.178

Surface and Volume Properties
Accessible surface: 371.308	Positive charged surface: 198.844	Negative charged surface: 172.465	Volume: 176.875
Hydrophobic surface: 231.088	Hydrophilic surface: 140.22

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01532839
ENAMINE-ZINC04195242