MMsINC Database Search


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MMsINC code: MMs00407319

Type: Ionized
Formula: C₂₁H₂₄NO₂S+

SMILES:

s1cccc1COc1ccc(cc1OC)C[NH2+]Cc1ccc(cc1)C

InChI:

InChI=1/C21H23NO2S/c1-16-5-7-17(8-6-16)13-22-14-18-9-10-20(21(12-18)23-2)24-15-19-4-3-11-25-19/h3-12,22H,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5779 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -5.01814	SlogP: 4.70692	Reactive groups: 0

Topological Properties
Globularity: 0.100171	Sterimol/B1: 2.54812	Sterimol/B2: 2.56293	Sterimol/B3: 6.10025
Sterimol/B4: 7.42323	Sterimol/L: 20.7162

Surface and Volume Properties
Accessible surface: 684.862	Positive charged surface: 441.296	Negative charged surface: 243.565	Volume: 363.125
Hydrophobic surface: 646.785	Hydrophilic surface: 38.077

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: 1

search links for this molecule:

Parent related molecule:

MMs00407318
ASINEX-ZINC04942913