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PEAKDALE-ZINC04241280

MMsINC code: MMs02615942

Type: Ionized
Formula: C₂₃H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(C)c1ccc(cc1)CN(C(=O)NCC)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H31N3O3S/c1-3-24-23(27)26(18-20-9-11-22(12-10-20)30(2,28)29)21-13-15-25(16-14-21)17-19-7-5-4-6-8-19/h4-12,21H,3,13-18H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2007 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 430.593 g/mol	logS: -3.92792	SlogP: 2.4019	Reactive groups: 0

Topological Properties
Globularity: 0.144433	Sterimol/B1: 2.39294	Sterimol/B2: 3.33861	Sterimol/B3: 5.77506
Sterimol/B4: 11.8082	Sterimol/L: 17.6212

Surface and Volume Properties
Accessible surface: 743.048	Positive charged surface: 486.623	Negative charged surface: 256.425	Volume: 430.625
Hydrophobic surface: 604.596	Hydrophilic surface: 138.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02615941
PEAKDALE-ZINC04241280