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ASINEX-ZINC04889914

MMsINC code: MMs00395453

Type: Ionized
Formula: C₂₂H₂₉N₂O₂S₂+

SMILES:

s1c2c(CCCC2)c(C(=O)c2sccc2)c1NC(=O)C[NH+](C)C1CCCCC1

InChI:

InChI=1/C22H28N2O2S2/c1-24(15-8-3-2-4-9-15)14-19(25)23-22-20(21(26)18-12-7-13-27-18)16-10-5-6-11-17(16)28-22/h7,12-13,15H,2-6,8-11,14H2,1H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8524 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.618 g/mol	logS: -5.86491	SlogP: 3.70524	Reactive groups: 0

Topological Properties
Globularity: 0.0457378	Sterimol/B1: 1.969	Sterimol/B2: 5.21918	Sterimol/B3: 5.62348
Sterimol/B4: 6.31806	Sterimol/L: 18.4923

Surface and Volume Properties
Accessible surface: 691.16	Positive charged surface: 475.022	Negative charged surface: 216.137	Volume: 405.875
Hydrophobic surface: 608.666	Hydrophilic surface: 82.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00395452
ASINEX-ZINC04889914