MMsINC Database Search


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MMsINC code: MMs03781847

Type: Ionized
Formula: C₂₁H₂₄N₃S+

SMILES:

s1cccc1/C(=N/c1cc(ccc1)CC[NH+](Cc1ccccc1)C)/N

InChI:

InChI=1/C21H23N3S/c1-24(16-18-7-3-2-4-8-18)13-12-17-9-5-10-19(15-17)23-21(22)20-11-6-14-25-20/h2-11,14-15H,12-13,16H2,1H3,(H2,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.755 kcal/mol

Physical Properties
Molecular Weight: 350.51 g/mol	logS: -5.03873	SlogP: 3.30887	Reactive groups: 0

Topological Properties
Globularity: 0.0455611	Sterimol/B1: 2.79389	Sterimol/B2: 4.36191	Sterimol/B3: 4.77362
Sterimol/B4: 6.89049	Sterimol/L: 19.9426

Surface and Volume Properties
Accessible surface: 664.878	Positive charged surface: 403.103	Negative charged surface: 261.776	Volume: 365.125
Hydrophobic surface: 580.241	Hydrophilic surface: 84.637

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

MMs03781846
PUBCHEM-ZINC06523792