MMsINC Database Search


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MMsINC code: MMs03082008

Type: Ionized
Formula: C₉H₉O₂S-

SMILES:

SC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C9H10O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,10,11)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9692 kcal/mol

Physical Properties
Molecular Weight: 181.235 g/mol	logS: -2.66466	SlogP: 0.27737	Reactive groups: 1

Topological Properties
Globularity: 0.0816701	Sterimol/B1: 3.17788	Sterimol/B2: 3.56649	Sterimol/B3: 3.62804
Sterimol/B4: 3.67107	Sterimol/L: 11.4015

Surface and Volume Properties
Accessible surface: 361.501	Positive charged surface: 163.733	Negative charged surface: 197.767	Volume: 171.25
Hydrophobic surface: 232.502	Hydrophilic surface: 128.999

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

search links for this molecule:

Parent related molecule:

MMs03082007
PUBCHEM-ZINC03873621