MMsINC Database Search


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MMsINC code: MMs00607534

Type: Tautomer
Formula: C₁₇H₂₀N₄S

SMILES:

S=C(Nc1cc(ccc1)C)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H20N4S/c1-14-5-4-6-15(13-14)19-17(22)21-11-9-20(10-12-21)16-7-2-3-8-18-16/h2-8,13H,9-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.835 kcal/mol

Physical Properties
Molecular Weight: 312.441 g/mol	logS: -4.17341	SlogP: 2.90902	Reactive groups: 0

Topological Properties
Globularity: 0.0496598	Sterimol/B1: 2.82608	Sterimol/B2: 3.54658	Sterimol/B3: 4.09993
Sterimol/B4: 5.67152	Sterimol/L: 17.9795

Surface and Volume Properties
Accessible surface: 564.614	Positive charged surface: 378.899	Negative charged surface: 185.715	Volume: 307.875
Hydrophobic surface: 486.264	Hydrophilic surface: 78.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00607533
CHEMBRIDGE-ZINC00315731