MMsINC Database Search


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MMsINC code: MMs00738058

Type: Neutral
Formula: C₂₄H₂₀N₂S

SMILES:

S(c1nc2c(cc1\C=N\c1ccc(cc1)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C24H20N2S/c1-17-7-11-21(12-8-17)25-16-20-15-19-5-3-4-6-23(19)26-24(20)27-22-13-9-18(2)10-14-22/h3-16H,1-2H3/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.626 kcal/mol

Physical Properties
Molecular Weight: 368.504 g/mol	logS: -8.00252	SlogP: 6.75344	Reactive groups: 0

Topological Properties
Globularity: 0.0441324	Sterimol/B1: 3.51274	Sterimol/B2: 3.78872	Sterimol/B3: 5.3166
Sterimol/B4: 8.37318	Sterimol/L: 17.2099

Surface and Volume Properties
Accessible surface: 665.769	Positive charged surface: 385.657	Negative charged surface: 274.651	Volume: 371.5
Hydrophobic surface: 624.001	Hydrophilic surface: 41.768

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: 1

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Ions/Tautomers related molecules: no related molecules available.