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MMsINC code: MMs00726151

Type: Ionized
Formula: C₂₁H₂₇N₂O₂S+

SMILES:

S(CCNC(=O)c1ccc(cc1)C[NH+]1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O2S/c1-17-2-8-20(9-3-17)26-15-10-22-21(24)19-6-4-18(5-7-19)16-23-11-13-25-14-12-23/h2-9H,10-16H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3223 kcal/mol

Physical Properties
Molecular Weight: 371.525 g/mol	logS: -4.95921	SlogP: 2.19862	Reactive groups: 0

Topological Properties
Globularity: 0.0367055	Sterimol/B1: 2.48735	Sterimol/B2: 2.91607	Sterimol/B3: 4.83627
Sterimol/B4: 6.7249	Sterimol/L: 22.2017

Surface and Volume Properties
Accessible surface: 691.047	Positive charged surface: 482.541	Negative charged surface: 208.506	Volume: 377.75
Hydrophobic surface: 577.89	Hydrophilic surface: 113.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00726150
CHEMBRIDGE-ZINC02846552