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MMsINC code: MMs02647474

Type: Ionized
Formula: C₁₉H₂₇N₄S+

SMILES:

S=C(Nc1ccc(cc1)C)N(C(C)c1cccnc1)CC[NH+](C)C

InChI:

InChI=1/C19H26N4S/c1-15-7-9-18(10-8-15)21-19(24)23(13-12-22(3)4)16(2)17-6-5-11-20-14-17/h5-11,14,16H,12-13H2,1-4H3,(H,21,24)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.472 kcal/mol

Physical Properties
Molecular Weight: 343.519 g/mol	logS: -3.96017	SlogP: 2.39002	Reactive groups: 0

Topological Properties
Globularity: 0.137834	Sterimol/B1: 3.83475	Sterimol/B2: 4.20871	Sterimol/B3: 4.67846
Sterimol/B4: 6.82315	Sterimol/L: 16.8505

Surface and Volume Properties
Accessible surface: 628.488	Positive charged surface: 438.52	Negative charged surface: 189.968	Volume: 366.5
Hydrophobic surface: 484.933	Hydrophilic surface: 143.555

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

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Parent related molecule:

MMs02647473
PUBCHEM-ZINC00261969