MMsINC Database Search


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MMsINC code: MMs01247620

Type: Neutral
Formula: C₂₃H₂₀N₂S

SMILES:

S\1C=C(N(/C/1=N/c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C23H20N2S/c1-17-8-12-20(13-9-17)24-23-25(21-14-10-18(2)11-15-21)22(16-26-23)19-6-4-3-5-7-19/h3-16H,1-2H3/b24-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.537 kcal/mol

Physical Properties
Molecular Weight: 356.493 g/mol	logS: -7.05444	SlogP: 6.54294	Reactive groups: 0

Topological Properties
Globularity: 0.0654958	Sterimol/B1: 3.45143	Sterimol/B2: 3.48008	Sterimol/B3: 5.27704
Sterimol/B4: 6.62445	Sterimol/L: 17.1121

Surface and Volume Properties
Accessible surface: 626.024	Positive charged surface: 361.185	Negative charged surface: 264.839	Volume: 361
Hydrophobic surface: 588.377	Hydrophilic surface: 37.647

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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Ions/Tautomers related molecules: no related molecules available.