MMsINC Database Search


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MMsINC code: MMs01658923

Type: Neutral
Formula: C₂₂H₂₂N₃O₃S+

SMILES:

S(=O)(=O)(N(C)c1ccc(OCc2[nH+]c3c([nH]2)cccc3)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O3S/c1-16-7-13-19(14-8-16)29(26,27)25(2)17-9-11-18(12-10-17)28-15-22-23-20-5-3-4-6-21(20)24-22/h3-14H,15H2,1-2H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3383 kcal/mol

Physical Properties
Molecular Weight: 408.502 g/mol	logS: -5.64163	SlogP: 3.96092	Reactive groups: 0

Topological Properties
Globularity: 0.0450164	Sterimol/B1: 2.0326	Sterimol/B2: 3.89458	Sterimol/B3: 4.00309
Sterimol/B4: 9.12032	Sterimol/L: 18.8883

Surface and Volume Properties
Accessible surface: 690.902	Positive charged surface: 435.967	Negative charged surface: 254.934	Volume: 385.875
Hydrophobic surface: 549.697	Hydrophilic surface: 141.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01658924
ENAMINE-ZINC06147317