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MMsINC code: MMs01709757

Type: Neutral
Formula: C₂₂H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N(C(C)C)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H29N3O3S/c1-19(2)25(21-11-7-4-8-12-21)22(26)17-23-13-15-24(16-14-23)29(27,28)18-20-9-5-3-6-10-20/h3-12,19H,13-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.884 kcal/mol

Physical Properties
Molecular Weight: 416.566 g/mol	logS: -3.80968	SlogP: 1.4249	Reactive groups: 0

Topological Properties
Globularity: 0.037244	Sterimol/B1: 2.20599	Sterimol/B2: 3.5863	Sterimol/B3: 5.68903
Sterimol/B4: 7.15947	Sterimol/L: 21.3785

Surface and Volume Properties
Accessible surface: 716.183	Positive charged surface: 457.815	Negative charged surface: 258.367	Volume: 410.5
Hydrophobic surface: 593.645	Hydrophilic surface: 122.538

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01709758
ENAMINE-ZINC06881444