MMsINC Database Search


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MMsINC code: MMs02227705

Type: Neutral
Formula: C₂₄H₁₄O₃S₂

SMILES:

S1S\C(=C/2\C(=O)c3c(OC\2=O)cccc3)\C(=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H14O3S2/c25-21-17-13-7-8-14-18(17)27-24(26)20(21)23-19(15-9-3-1-4-10-15)22(28-29-23)16-11-5-2-6-12-16/h1-14H/b23-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.028 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -9.53877	SlogP: 6.0059	Reactive groups: 1

Topological Properties
Globularity: 0.0633416	Sterimol/B1: 2.56339	Sterimol/B2: 3.37103	Sterimol/B3: 3.37379
Sterimol/B4: 8.79159	Sterimol/L: 17.0727

Surface and Volume Properties
Accessible surface: 592.669	Positive charged surface: 294.815	Negative charged surface: 297.854	Volume: 365.75
Hydrophobic surface: 542.382	Hydrophilic surface: 50.287

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.