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MMsINC code: MMs02962287

Type: Ionized
Formula: C₁₉H₂₇N₄OS+

SMILES:

S=C(Nc1cc(OC)ccc1)N(C(C)c1cccnc1)CC[NH+](C)C

InChI:

InChI=1/C19H26N4OS/c1-15(16-7-6-10-20-14-16)23(12-11-22(2)3)19(25)21-17-8-5-9-18(13-17)24-4/h5-10,13-15H,11-12H2,1-4H3,(H,21,25)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4133 kcal/mol

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

Topological Properties
Globularity: 0.129991	Sterimol/B1: 3.07369	Sterimol/B2: 5.36327	Sterimol/B3: 6.29548
Sterimol/B4: 6.6481	Sterimol/L: 16.4718

Surface and Volume Properties
Accessible surface: 644.808	Positive charged surface: 466.628	Negative charged surface: 178.18	Volume: 371.625
Hydrophobic surface: 494.649	Hydrophilic surface: 150.159

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

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Parent related molecule:

MMs02962286
PUBCHEM-ZINC02934097