MMsINC Database Search


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MMsINC code: MMs02955464

Type: Neutral
Formula: C₂₄H₂₀N₂O₂S₃

SMILES:

S(=O)(=O)(c1cc(Sc2ccc(N)cc2)ccc1)c1cc(Sc2ccc(N)cc2)ccc1

InChI:

InChI=1/C24H20N2O2S3/c25-17-7-11-19(12-8-17)29-21-3-1-5-23(15-21)31(27,28)24-6-2-4-22(16-24)30-20-13-9-18(26)10-14-20/h1-16H,25-26H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.497 kcal/mol

Physical Properties
Molecular Weight: 464.634 g/mol	logS: -8.48171	SlogP: 5.9862	Reactive groups: 0

Topological Properties
Globularity: 0.0474604	Sterimol/B1: 2.47481	Sterimol/B2: 4.55378	Sterimol/B3: 5.608
Sterimol/B4: 6.67365	Sterimol/L: 21.6274

Surface and Volume Properties
Accessible surface: 732.86	Positive charged surface: 375.086	Negative charged surface: 357.775	Volume: 416.625
Hydrophobic surface: 484.037	Hydrophilic surface: 248.823

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: 0

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Ions/Tautomers related molecules: no related molecules available.