MMsINC Database Search


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MMsINC code: MMs02610290

Type: Neutral
Formula: C₂₂H₂₀N₄S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(NCCc2ccccc2)c1)C

InChI:

InChI=1/C22H20N4S/c1-16-25-20(18-12-19(15-23-14-18)21-8-5-11-27-21)13-22(26-16)24-10-9-17-6-3-2-4-7-17/h2-8,11-15H,9-10H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9828 kcal/mol

Physical Properties
Molecular Weight: 372.496 g/mol	logS: -5.40309	SlogP: 5.23009	Reactive groups: 0

Topological Properties
Globularity: 0.0273578	Sterimol/B1: 2.2139	Sterimol/B2: 3.61687	Sterimol/B3: 3.61873
Sterimol/B4: 9.81958	Sterimol/L: 19.2483

Surface and Volume Properties
Accessible surface: 675.956	Positive charged surface: 392.638	Negative charged surface: 277.726	Volume: 368
Hydrophobic surface: 591.998	Hydrophilic surface: 83.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.