MMsINC Database Search


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MMsINC code: MMs02610298

Type: Neutral
Formula: C₂₂H₂₀N₄S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(NC(C)c2ccccc2)c1)C

InChI:

InChI=1/C22H20N4S/c1-15(17-7-4-3-5-8-17)24-22-12-20(25-16(2)26-22)18-11-19(14-23-13-18)21-9-6-10-27-21/h3-15H,1-2H3,(H,24,25,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4363 kcal/mol

Physical Properties
Molecular Weight: 372.496 g/mol	logS: -5.66883	SlogP: 5.84412	Reactive groups: 0

Topological Properties
Globularity: 0.0306887	Sterimol/B1: 2.01733	Sterimol/B2: 3.10662	Sterimol/B3: 4.20993
Sterimol/B4: 8.88631	Sterimol/L: 20.0372

Surface and Volume Properties
Accessible surface: 661.152	Positive charged surface: 371.34	Negative charged surface: 284.22	Volume: 365.375
Hydrophobic surface: 572.51	Hydrophilic surface: 88.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.