MMsINC Database Search


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MMsINC code: MMs02171665

Type: Neutral
Formula: C₂₁H₁₂O₄S

SMILES:

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

InChI:

InChI=1/C21H12O4S/c22-19-12-6-1-2-7-13(12)20(23)18-15(19)9-5-11-17(18)26-16-10-4-3-8-14(16)21(24)25/h1-11H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.016 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -6.69966	SlogP: 4.3114	Reactive groups: 0

Topological Properties
Globularity: 0.159494	Sterimol/B1: 3.25682	Sterimol/B2: 4.15827	Sterimol/B3: 4.63775
Sterimol/B4: 8.75343	Sterimol/L: 14.1854

Surface and Volume Properties
Accessible surface: 556.472	Positive charged surface: 285.91	Negative charged surface: 270.562	Volume: 317.75
Hydrophobic surface: 399.404	Hydrophilic surface: 157.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02171666
MAYBRIDGE-ZINC04367368