MMsINC Database Search


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MMsINC code: MMs03943441

Type: Ionized
Formula: C₁₀H₇O₃S-

SMILES:

S(=O)([O-])c1c2cc(O)ccc2ccc1

InChI:

InChI=1/C10H8O3S/c11-8-5-4-7-2-1-3-10(14(12)13)9(7)6-8/h1-6,11H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3764 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -3.17188	SlogP: 1.7834	Reactive groups: 0

Topological Properties
Globularity: 0.0304458	Sterimol/B1: 3.00035	Sterimol/B2: 3.08421	Sterimol/B3: 3.08971
Sterimol/B4: 6.26515	Sterimol/L: 10.2005

Surface and Volume Properties
Accessible surface: 361.182	Positive charged surface: 165.852	Negative charged surface: 186.964	Volume: 176.625
Hydrophobic surface: 242.668	Hydrophilic surface: 118.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03943440
SPECS-ZINC04671115