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MMsINC code: MMs01355812

Type: Neutral
Formula: C₁₈H₂₄N₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C[NH2+]CCc1ccccc1

InChI:

InChI=1/C18H23N3O3S/c19-25(23,24)17-8-6-16(7-9-17)11-13-21-18(22)14-20-12-10-15-4-2-1-3-5-15/h1-9,20H,10-14H2,(H,21,22)(H2,19,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7561 kcal/mol

Physical Properties
Molecular Weight: 362.474 g/mol	logS: -3.39101	SlogP: -0.20126	Reactive groups: 0

Topological Properties
Globularity: 0.0217942	Sterimol/B1: 2.76697	Sterimol/B2: 3.64876	Sterimol/B3: 3.68387
Sterimol/B4: 4.11343	Sterimol/L: 23.431

Surface and Volume Properties
Accessible surface: 677.711	Positive charged surface: 418.488	Negative charged surface: 259.223	Volume: 347.75
Hydrophobic surface: 457.628	Hydrophilic surface: 220.083

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

MMs01355813
ENAMINE-ZINC03295881