MMsINC Database Search


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MMsINC code: MMs00498049

Type: Tautomer
Formula: C₁₈H₂₀N₂S

SMILES:

S(Cc1ccc(cc1)C(C)C)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H20N2S/c1-13(2)15-9-7-14(8-10-15)11-21-12-18-19-16-5-3-4-6-17(16)20-18/h3-10,13H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9259 kcal/mol

Physical Properties
Molecular Weight: 296.438 g/mol	logS: -5.8741	SlogP: 5.6525	Reactive groups: 0

Topological Properties
Globularity: 0.0610612	Sterimol/B1: 3.4041	Sterimol/B2: 4.14264	Sterimol/B3: 4.38361
Sterimol/B4: 4.39642	Sterimol/L: 18.5761

Surface and Volume Properties
Accessible surface: 584.634	Positive charged surface: 366.149	Negative charged surface: 218.485	Volume: 302.75
Hydrophobic surface: 457.141	Hydrophilic surface: 127.493

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs00498048
CHEMBLOCK-ZINC00104813