MMsINC Database Search


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MMsINC code: MMs01690226

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1c2c(nc1CCC(=O)NC(C)c1ccc(-n3ccnc3)cc1)cccc2

InChI:

InChI=1/C21H20N4OS/c1-15(16-6-8-17(9-7-16)25-13-12-22-14-25)23-20(26)10-11-21-24-18-4-2-3-5-19(18)27-21/h2-9,12-15H,10-11H2,1H3,(H,23,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6569 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -4.40853	SlogP: 4.38747	Reactive groups: 0

Topological Properties
Globularity: 0.041989	Sterimol/B1: 2.11593	Sterimol/B2: 2.38581	Sterimol/B3: 5.37991
Sterimol/B4: 8.1713	Sterimol/L: 20.6168

Surface and Volume Properties
Accessible surface: 669.693	Positive charged surface: 397.059	Negative charged surface: 272.633	Volume: 361.625
Hydrophobic surface: 555.991	Hydrophilic surface: 113.702

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.