MMsINC Database Search


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MMsINC code: MMs02883105

Type: Neutral
Formula: C₂₆H₂₀N₂S₂

SMILES:

S(Cc1c2c(cccc2)c(c2c1cccc2)CSc1ncccc1)c1ncccc1

InChI:

InChI=1/C26H20N2S2/c1-2-10-20-19(9-1)23(17-29-25-13-5-7-15-27-25)21-11-3-4-12-22(21)24(20)18-30-26-14-6-8-16-28-26/h1-16H,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.884 kcal/mol

Physical Properties
Molecular Weight: 424.592 g/mol	logS: -8.82548	SlogP: 7.9004	Reactive groups: 0

Topological Properties
Globularity: 0.0425549	Sterimol/B1: 2.42838	Sterimol/B2: 3.82192	Sterimol/B3: 4.08854
Sterimol/B4: 9.6229	Sterimol/L: 21.1495

Surface and Volume Properties
Accessible surface: 700.842	Positive charged surface: 393.972	Negative charged surface: 289.257	Volume: 409.875
Hydrophobic surface: 623.45	Hydrophilic surface: 77.392

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.