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MMsINC code: MMs02962270

Type: Ionized
Formula: C₁₉H₂₇N₄OS+

SMILES:

S=C(Nc1ccccc1OC)N(C(C)c1cccnc1)CC[NH+](C)C

InChI:

InChI=1/C19H26N4OS/c1-15(16-8-7-11-20-14-16)23(13-12-22(2)3)19(25)21-17-9-5-6-10-18(17)24-4/h5-11,14-15H,12-13H2,1-4H3,(H,21,25)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1612 kcal/mol

Physical Properties
Molecular Weight: 359.518 g/mol	logS: -3.53663	SlogP: 2.0902	Reactive groups: 0

Topological Properties
Globularity: 0.21062	Sterimol/B1: 3.35039	Sterimol/B2: 4.87625	Sterimol/B3: 5.75127
Sterimol/B4: 7.33954	Sterimol/L: 14.4357

Surface and Volume Properties
Accessible surface: 626.535	Positive charged surface: 460.631	Negative charged surface: 165.904	Volume: 370.5
Hydrophobic surface: 485.429	Hydrophilic surface: 141.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02962269
PUBCHEM-ZINC02934082