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MMsINC code: MMs01664301

Type: Neutral
Formula: C₂₀H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H25N3O3S/c1-21-27(25,26)19-9-5-8-17(14-19)20(24)22-18-10-12-23(13-11-18)15-16-6-3-2-4-7-16/h2-9,14,18,21H,10-13,15H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7324 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -3.56277	SlogP: 0.8384	Reactive groups: 0

Topological Properties
Globularity: 0.0574405	Sterimol/B1: 2.36393	Sterimol/B2: 3.535	Sterimol/B3: 4.514
Sterimol/B4: 7.77076	Sterimol/L: 18.6821

Surface and Volume Properties
Accessible surface: 681.509	Positive charged surface: 454.198	Negative charged surface: 227.312	Volume: 373.25
Hydrophobic surface: 530.776	Hydrophilic surface: 150.733

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01664302
ENAMINE-ZINC06507316