MMsINC Database Search


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MMsINC code: MMs00025512

Type: Ionized
Formula: C₉H₁₁O₃S-

SMILES:

S(=O)(=O)([O-])Cc1cc(cc(c1)C)C

InChI:

InChI=1/C9H12O3S/c1-7-3-8(2)5-9(4-7)6-13(10,11)12/h3-5H,6H2,1-2H3,(H,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6709 kcal/mol

Physical Properties
Molecular Weight: 199.25 g/mol	logS: -2.39835	SlogP: 1.61504	Reactive groups: 0

Topological Properties
Globularity: 0.104684	Sterimol/B1: 2.2639	Sterimol/B2: 2.88853	Sterimol/B3: 3.17637
Sterimol/B4: 7.30723	Sterimol/L: 10.9576

Surface and Volume Properties
Accessible surface: 387.811	Positive charged surface: 195.544	Negative charged surface: 192.267	Volume: 178.625
Hydrophobic surface: 279.393	Hydrophilic surface: 108.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs00025511
ALFAAESAR-ZINC05225835