MMsINC Database Search


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MMsINC code: MMs02045445

Type: Ionized
Formula: C₁₉H₂₃N₄OS+

SMILES:

S(CC[NH+]1CCCC1)C1=Nc2c([nH]c3c2cccc3)C(=O)N1CC=C

InChI:

InChI=1/C19H22N4OS/c1-2-9-23-18(24)17-16(14-7-3-4-8-15(14)20-17)21-19(23)25-13-12-22-10-5-6-11-22/h2-4,7-8,20H,1,5-6,9-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6121 kcal/mol

Physical Properties
Molecular Weight: 355.486 g/mol	logS: -4.49823	SlogP: 2.2091	Reactive groups: 0

Topological Properties
Globularity: 0.0494148	Sterimol/B1: 2.097	Sterimol/B2: 2.46518	Sterimol/B3: 4.51522
Sterimol/B4: 11.7832	Sterimol/L: 16.185

Surface and Volume Properties
Accessible surface: 626.331	Positive charged surface: 425.559	Negative charged surface: 195.64	Volume: 348.25
Hydrophobic surface: 457.167	Hydrophilic surface: 169.164

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

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Parent related molecule:

MMs02045444
IFLAB-ZINC04341954