MMsINC Database Search


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MMsINC code: MMs02216831

Type: Ionized
Formula: C₉H₇O₃S-

SMILES:

S=C(Cc1cc(O)ccc1)C(=O)[O-]

InChI:

InChI=1/C9H8O3S/c10-7-3-1-2-6(4-7)5-8(13)9(11)12/h1-4,10H,5H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9525 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -2.89888	SlogP: 0.05447	Reactive groups: 0

Topological Properties
Globularity: 0.0861574	Sterimol/B1: 2.89855	Sterimol/B2: 3.11386	Sterimol/B3: 4.24527
Sterimol/B4: 5.49039	Sterimol/L: 11.1644

Surface and Volume Properties
Accessible surface: 372.931	Positive charged surface: 152.628	Negative charged surface: 220.303	Volume: 170.625
Hydrophobic surface: 178.802	Hydrophilic surface: 194.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02216830
NCID-ZINC00408473