MMsINC Database Search


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MMsINC code: MMs01236069

Type: Ionized
Formula: C₂₁H₂₉N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H28N2O2S/c1-21(2,3)19-9-11-20(12-10-19)26(24,25)23-15-13-22(14-16-23)17-18-7-5-4-6-8-18/h4-12H,13-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5336 kcal/mol

Physical Properties
Molecular Weight: 373.541 g/mol	logS: -5.10826	SlogP: 2.3399	Reactive groups: 0

Topological Properties
Globularity: 0.0990963	Sterimol/B1: 3.33047	Sterimol/B2: 4.48448	Sterimol/B3: 4.83836
Sterimol/B4: 7.04693	Sterimol/L: 16.9489

Surface and Volume Properties
Accessible surface: 651.743	Positive charged surface: 426.82	Negative charged surface: 224.923	Volume: 379.625
Hydrophobic surface: 523.843	Hydrophilic surface: 127.9

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01236068
ENAMINE-ZINC00939370