MMsINC Database Search


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MMsINC code: MMs00763293

Type: Ionized
Formula: C₂₁H₂₇N₂O₂S+

SMILES:

S(C(C(=O)NCCC[NH+]1CCOCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2O2S/c24-21(22-12-7-13-23-14-16-25-17-15-23)20(18-8-3-1-4-9-18)26-19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2,(H,22,24)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5247 kcal/mol

Physical Properties
Molecular Weight: 371.525 g/mol	logS: -4.7135	SlogP: 2.0369	Reactive groups: 0

Topological Properties
Globularity: 0.0817685	Sterimol/B1: 2.34399	Sterimol/B2: 3.98014	Sterimol/B3: 4.30654
Sterimol/B4: 9.51555	Sterimol/L: 18.2835

Surface and Volume Properties
Accessible surface: 670.982	Positive charged surface: 474.586	Negative charged surface: 196.396	Volume: 377.5
Hydrophobic surface: 571.972	Hydrophilic surface: 99.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00763292
CHEMBRIDGE-ZINC04143365