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MMsINC code: MMs01671086

Type: Neutral
Formula: C₂₀H₂₂N₃O₃S+

SMILES:

S1(=O)(=O)CC(NC(=O)Cn2c3c([nH+]c2Cc2ccccc2)cccc3)CC1

InChI:

InChI=1/C20H21N3O3S/c24-20(21-16-10-11-27(25,26)14-16)13-23-18-9-5-4-8-17(18)22-19(23)12-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,21,24)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1371 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -3.9433	SlogP: 1.61587	Reactive groups: 0

Topological Properties
Globularity: 0.13359	Sterimol/B1: 2.33561	Sterimol/B2: 2.50304	Sterimol/B3: 4.97128
Sterimol/B4: 9.4893	Sterimol/L: 16.3627

Surface and Volume Properties
Accessible surface: 623.475	Positive charged surface: 361.906	Negative charged surface: 261.569	Volume: 359.625
Hydrophobic surface: 468.618	Hydrophilic surface: 154.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01671087
ENAMINE-ZINC06550375