MMsINC Database Search


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MMsINC code: MMs02171672

Type: Ionized
Formula: C₂₁H₁₁O₅S-

SMILES:

S(=O)(c1ccccc1C(=O)[O-])c1c2c(ccc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C21H12O5S/c22-19-12-6-1-2-7-13(12)20(23)18-15(19)9-5-11-17(18)27(26)16-10-4-3-8-14(16)21(24)25/h1-11H,(H,24,25)/p-1/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1376 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -6.22888	SlogP: 1.9922	Reactive groups: 0

Topological Properties
Globularity: 0.147622	Sterimol/B1: 3.3409	Sterimol/B2: 3.60083	Sterimol/B3: 5.29355
Sterimol/B4: 6.40829	Sterimol/L: 15.0883

Surface and Volume Properties
Accessible surface: 536.988	Positive charged surface: 254.584	Negative charged surface: 282.404	Volume: 324.25
Hydrophobic surface: 388.003	Hydrophilic surface: 148.985

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

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Parent related molecule:

MMs02171671
MAYBRIDGE-ZINC04367409