MMsINC Database Search


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MMsINC code: MMs02081288

Type: Ionized
Formula: C₁₉H₂₄N₃O₂S₂+

SMILES:

s1c2c(CC[NH+](C2)CC)c(C(=O)N)c1NC(=O)c1ccc(SCC)cc1

InChI:

InChI=1/C19H23N3O2S2/c1-3-22-10-9-14-15(11-22)26-19(16(14)17(20)23)21-18(24)12-5-7-13(8-6-12)25-4-2/h5-8H,3-4,9-11H2,1-2H3,(H2,20,23)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6053 kcal/mol

Physical Properties
Molecular Weight: 390.552 g/mol	logS: -5.43167	SlogP: 2.43857	Reactive groups: 0

Topological Properties
Globularity: 0.0205377	Sterimol/B1: 2.54255	Sterimol/B2: 3.12453	Sterimol/B3: 3.77087
Sterimol/B4: 7.01944	Sterimol/L: 21.1184

Surface and Volume Properties
Accessible surface: 661.404	Positive charged surface: 437.016	Negative charged surface: 224.388	Volume: 368.75
Hydrophobic surface: 440.927	Hydrophilic surface: 220.477

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02081287
IFLAB-ZINC05241574