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CHEMDIV-ZINC05050851

MMsINC code: MMs00983435

Type: Ionized
Formula: C₂₄H₂₅N₂O₂S+

SMILES:

s1c-2c(cc1C(=O)NC1CC[NH+](CC1)Cc1ccccc1)COc1c-2cccc1

InChI:

InChI=1/C24H24N2O2S/c27-24(22-14-18-16-28-21-9-5-4-8-20(21)23(18)29-22)25-19-10-12-26(13-11-19)15-17-6-2-1-3-7-17/h1-9,14,19H,10-13,15-16H2,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8882 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.542 g/mol	logS: -6.09942	SlogP: 3.8176	Reactive groups: 0

Topological Properties
Globularity: 0.0612037	Sterimol/B1: 2.33092	Sterimol/B2: 3.80368	Sterimol/B3: 6.15808
Sterimol/B4: 6.61841	Sterimol/L: 20.1888

Surface and Volume Properties
Accessible surface: 696.626	Positive charged surface: 442.587	Negative charged surface: 254.039	Volume: 397.875
Hydrophobic surface: 613.999	Hydrophilic surface: 82.627

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:

MMs00983434
CHEMDIV-ZINC05050851