MMsINC Database Search


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MMsINC code: MMs01323450

Type: Tautomer
Formula: C₂₀H₁₈N₂S

SMILES:

s1cccc1Cc1nc2c(n1CCc1ccccc1)cccc2

InChI:

InChI=1/C20H18N2S/c1-2-7-16(8-3-1)12-13-22-19-11-5-4-10-18(19)21-20(22)15-17-9-6-14-23-17/h1-11,14H,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.819 kcal/mol

Physical Properties
Molecular Weight: 318.444 g/mol	logS: -4.96938	SlogP: 5.19764	Reactive groups: 0

Topological Properties
Globularity: 0.112783	Sterimol/B1: 3.36951	Sterimol/B2: 4.16119	Sterimol/B3: 5.94256
Sterimol/B4: 6.96852	Sterimol/L: 14.3799

Surface and Volume Properties
Accessible surface: 570.411	Positive charged surface: 295.188	Negative charged surface: 275.223	Volume: 317.875
Hydrophobic surface: 541.163	Hydrophilic surface: 29.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs01323449
ENAMINE-ZINC03238706