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CHEMDIV-ZINC04712038

MMsINC code: MMs00943403

Type: Ionized
Formula: C₂₃H₄₀N₃O₃S+

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCC[NH+](Cc1ccccc1)CCCC)CCC

InChI:

InChI=1/C23H39N3O3S/c1-3-5-15-25(20-21-10-7-6-8-11-21)16-9-14-24-23(27)22-12-17-26(18-13-22)30(28,29)19-4-2/h6-8,10-11,22H,3-5,9,12-20H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.17102 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 438.657 g/mol	logS: -3.37236	SlogP: 2.0961	Reactive groups: 0

Topological Properties
Globularity: 0.0750861	Sterimol/B1: 2.54685	Sterimol/B2: 3.74819	Sterimol/B3: 6.22606
Sterimol/B4: 11.396	Sterimol/L: 20.0081

Surface and Volume Properties
Accessible surface: 809.218	Positive charged surface: 583.66	Negative charged surface: 225.558	Volume: 455.5
Hydrophobic surface: 649.674	Hydrophilic surface: 159.544

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:

MMs00943402
CHEMDIV-ZINC04712038