MMsINC Database Search


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MMsINC code: MMs02613614

Type: Neutral
Formula: C₂₂H₁₈N₄S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(NC2CC2)c1)-c1ccccc1

InChI:

InChI=1/C22H18N4S/c1-2-5-15(6-3-1)22-25-19(12-21(26-22)24-18-8-9-18)16-11-17(14-23-13-16)20-7-4-10-27-20/h1-7,10-14,18H,8-9H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1927 kcal/mol

Physical Properties
Molecular Weight: 370.48 g/mol	logS: -6.81947	SlogP: 5.5084	Reactive groups: 0

Topological Properties
Globularity: 0.0111334	Sterimol/B1: 2.56132	Sterimol/B2: 2.70742	Sterimol/B3: 2.9348
Sterimol/B4: 11.2201	Sterimol/L: 17.0625

Surface and Volume Properties
Accessible surface: 649.397	Positive charged surface: 352.298	Negative charged surface: 286.028	Volume: 359.375
Hydrophobic surface: 539.003	Hydrophilic surface: 110.394

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: 0

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Ions/Tautomers related molecules: no related molecules available.