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ASINEX-ZINC00801532

MMsINC code: MMs00170406

Type: Ionized
Formula: C₂₉H₂₉N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1ccc(cc1)-c1ccc
cc1

InChI:

InChI=1/C29H28N2O2S/c32-34(33,28-18-16-25(17-19-28)24-10-4-1-5-11-24)31-22-20-30(21-23-31)29(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,29H,20-23H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.455 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 469.629 g/mol	logS: -7.28296	SlogP: 4.1279	Reactive groups: 0

Topological Properties
Globularity: 0.303765	Sterimol/B1: 2.39104	Sterimol/B2: 5.70161	Sterimol/B3: 6.20653
Sterimol/B4: 9.83901	Sterimol/L: 16.2605

Surface and Volume Properties
Accessible surface: 747.91	Positive charged surface: 426.482	Negative charged surface: 317.284	Volume: 470.125
Hydrophobic surface: 675.891	Hydrophilic surface: 72.019

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Parent related molecule:

MMs00170405
ASINEX-ZINC00801532