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MMsINC code: MMs01381784

Type: Neutral
Formula: C₁₈H₂₂N₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CC[NH2+]CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C18H21N3O3S/c19-25(23,24)16-7-5-14(6-8-16)9-11-20-13-18(22)21-12-10-15-3-1-2-4-17(15)21/h1-8,20H,9-13H2,(H2,19,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.72 kcal/mol

Physical Properties
Molecular Weight: 360.458 g/mol	logS: -3.46338	SlogP: 0.02914	Reactive groups: 0

Topological Properties
Globularity: 0.0308463	Sterimol/B1: 2.55358	Sterimol/B2: 3.67565	Sterimol/B3: 3.72855
Sterimol/B4: 7.02315	Sterimol/L: 19.943

Surface and Volume Properties
Accessible surface: 637.812	Positive charged surface: 390.962	Negative charged surface: 246.85	Volume: 338.5
Hydrophobic surface: 443.087	Hydrophilic surface: 194.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01381786
ENAMINE-ZINC03338954