MMsINC Database Search


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MMsINC code: MMs03366844

Type: Neutral
Formula: C₂₀H₂₆N₃O₂S+

SMILES:

S(=O)(=O)(N(CCC)CCC)c1cc(ccc1)-c1[nH]c2[n+](c1)ccc(c2)C

InChI:

InChI=1/C20H25N3O2S/c1-4-10-23(11-5-2)26(24,25)18-8-6-7-17(14-18)19-15-22-12-9-16(3)13-20(22)21-19/h6-9,12-15H,4-5,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6332 kcal/mol

Physical Properties
Molecular Weight: 372.513 g/mol	logS: -5.42352	SlogP: 3.53952	Reactive groups: 0

Topological Properties
Globularity: 0.0458961	Sterimol/B1: 2.13286	Sterimol/B2: 2.28959	Sterimol/B3: 5.42008
Sterimol/B4: 8.99443	Sterimol/L: 19.5897

Surface and Volume Properties
Accessible surface: 642.125	Positive charged surface: 424.39	Negative charged surface: 217.735	Volume: 366.625
Hydrophobic surface: 480.483	Hydrophilic surface: 161.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: no related molecules available.