MMsINC Database Search


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MMsINC code: MMs01015545

Type: Tautomer
Formula: C₁₈H₂₀N₄OS

SMILES:

S(C(CC)C(=O)Nc1ccccc1CC)c1nc2-c(n1)c[nH]cc2

InChI:

InChI=1/C18H20N4OS/c1-3-12-7-5-6-8-13(12)20-17(23)16(4-2)24-18-21-14-9-10-19-11-15(14)22-18/h5-11,16,19H,3-4H2,1-2H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.73 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -5.37068	SlogP: 3.98127	Reactive groups: 0

Topological Properties
Globularity: 0.216976	Sterimol/B1: 2.56144	Sterimol/B2: 4.40143	Sterimol/B3: 7.417
Sterimol/B4: 7.82615	Sterimol/L: 13.8862

Surface and Volume Properties
Accessible surface: 597.251	Positive charged surface: 339.867	Negative charged surface: 257.384	Volume: 329.625
Hydrophobic surface: 464.721	Hydrophilic surface: 132.53

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01015544
CHEMDIV-ZINC06752360