MMsINC Database Search


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MMsINC code: MMs02158367

Type: Neutral
Formula: C₂₁H₁₄O₂S

SMILES:

S(c1c2c(cccc2C(O)=O)ccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H14O2S/c22-21(23)17-11-3-8-15-9-5-13-19(20(15)17)24-18-12-4-7-14-6-1-2-10-16(14)18/h1-13H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.422 kcal/mol

Physical Properties
Molecular Weight: 330.407 g/mol	logS: -7.9553	SlogP: 5.8424	Reactive groups: 0

Topological Properties
Globularity: 0.179315	Sterimol/B1: 2.66582	Sterimol/B2: 2.89684	Sterimol/B3: 5.76812
Sterimol/B4: 6.97826	Sterimol/L: 14.5085

Surface and Volume Properties
Accessible surface: 548.847	Positive charged surface: 274.708	Negative charged surface: 256.045	Volume: 308.375
Hydrophobic surface: 464.57	Hydrophilic surface: 84.277

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02158368
MAYBRIDGE-ZINC02144098