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CHEMDIV-ZINC05051233

MMsINC code: MMs00983499

Type: Ionized
Formula: C₂₂H₂₉N₂O₂S+

SMILES:

s1c-2c(cc1C(=O)NCCC[NH+]1C(CCCC1C)C)COc1c-2cccc1

InChI:

InChI=1/C22H28N2O2S/c1-15-7-5-8-16(2)24(15)12-6-11-23-22(25)20-13-17-14-26-19-10-4-3-9-18(19)21(17)27-20/h3-4,9-10,13,15-16H,5-8,11-12,14H2,1-2H3,(H,23,25)/p+1/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3058 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.552 g/mol	logS: -5.38948	SlogP: 3.5396	Reactive groups: 0

Topological Properties
Globularity: 0.0645446	Sterimol/B1: 2.31862	Sterimol/B2: 5.19416	Sterimol/B3: 5.88106
Sterimol/B4: 7.47161	Sterimol/L: 18.731

Surface and Volume Properties
Accessible surface: 681.482	Positive charged surface: 458.462	Negative charged surface: 223.02	Volume: 386.25
Hydrophobic surface: 565.294	Hydrophilic surface: 116.188

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

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:

MMs00983498
CHEMDIV-ZINC05051233