MMsINC Database Search


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MMsINC code: MMs02379096

Type: Ionized
Formula: C₁₅H₉O₄S-

SMILES:

S(c1ccccc1C(=O)[O-])C1OC(=O)c2c1cccc2

InChI:

InChI=1/C15H10O4S/c16-13(17)11-7-3-4-8-12(11)20-15-10-6-2-1-5-9(10)14(18)19-15/h1-8,15H,(H,16,17)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9042 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -4.81533	SlogP: 2.1069	Reactive groups: 0

Topological Properties
Globularity: 0.0253783	Sterimol/B1: 2.72881	Sterimol/B2: 3.35693	Sterimol/B3: 3.6253
Sterimol/B4: 6.61135	Sterimol/L: 14.4204

Surface and Volume Properties
Accessible surface: 469.421	Positive charged surface: 207.848	Negative charged surface: 261.573	Volume: 248.375
Hydrophobic surface: 311.756	Hydrophilic surface: 157.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02379095
NCID-ZINC02041698