MMsINC Database Search


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MMsINC code: MMs01393811

Type: Ionized
Formula: C₁₈H₂₀N₃OS+

SMILES:

s1cccc1C([NH+](C)C)CNC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H19N3OS/c1-21(2)16(17-8-5-11-23-17)12-19-18(22)15-10-9-13-6-3-4-7-14(13)20-15/h3-11,16H,12H2,1-2H3,(H,19,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1199 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -3.72054	SlogP: 2.0074	Reactive groups: 0

Topological Properties
Globularity: 0.0534788	Sterimol/B1: 2.54364	Sterimol/B2: 2.56077	Sterimol/B3: 4.83103
Sterimol/B4: 6.48198	Sterimol/L: 17.4948

Surface and Volume Properties
Accessible surface: 584.483	Positive charged surface: 369.767	Negative charged surface: 209.817	Volume: 322.625
Hydrophobic surface: 496.95	Hydrophilic surface: 87.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01393810
ENAMINE-ZINC03357637