MMsINC Database Search


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MMsINC code: MMs01037065

Type: Ionized
Formula: C₁₉H₂₇N₂O₂S+

SMILES:

S(=O)(=O)(NCC([NH+](CC)CC)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H26N2O2S/c1-4-21(5-2)19(17-9-7-6-8-10-17)15-20-24(22,23)18-13-11-16(3)12-14-18/h6-14,19-20H,4-5,15H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8732 kcal/mol

Physical Properties
Molecular Weight: 347.503 g/mol	logS: -3.9926	SlogP: 2.03482	Reactive groups: 0

Topological Properties
Globularity: 0.180071	Sterimol/B1: 2.14165	Sterimol/B2: 2.18862	Sterimol/B3: 6.57702
Sterimol/B4: 9.19685	Sterimol/L: 14.8812

Surface and Volume Properties
Accessible surface: 605.82	Positive charged surface: 371.703	Negative charged surface: 234.117	Volume: 354
Hydrophobic surface: 503.535	Hydrophilic surface: 102.285

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:

MMs01037064
CHEMDIV-ZINC06809495