MMsINC Database Search


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MMsINC code: MMs01833909

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCc1cccnc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H18N4OS/c1-13-5-7-16(8-6-13)24-20-17(14(2)23-24)10-18(26-20)19(25)22-12-15-4-3-9-21-11-15/h3-11H,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8832 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -5.39984	SlogP: 4.29524	Reactive groups: 0

Topological Properties
Globularity: 0.0370054	Sterimol/B1: 2.29017	Sterimol/B2: 3.45523	Sterimol/B3: 3.78029
Sterimol/B4: 10.6807	Sterimol/L: 16.1938

Surface and Volume Properties
Accessible surface: 651.571	Positive charged surface: 377.651	Negative charged surface: 267.663	Volume: 343.625
Hydrophobic surface: 573.427	Hydrophilic surface: 78.144

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.