MMsINC Database Search


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MMsINC code: MMs01678702

Type: Ionized
Formula: C₂₀H₂₂N₃O₂S₂+

SMILES:

S(c1cc2c(cc1)cccc2)c1ncc(S(=O)(=O)N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C20H21N3O2S2/c1-22-10-12-23(13-11-22)27(24,25)19-8-9-20(21-15-19)26-18-7-6-16-4-2-3-5-17(16)14-18/h2-9,14-15H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1411 kcal/mol

Physical Properties
Molecular Weight: 400.547 g/mol	logS: -5.09704	SlogP: 1.905	Reactive groups: 0

Topological Properties
Globularity: 0.0941369	Sterimol/B1: 2.1937	Sterimol/B2: 4.21208	Sterimol/B3: 4.77173
Sterimol/B4: 7.96775	Sterimol/L: 16.8488

Surface and Volume Properties
Accessible surface: 637.758	Positive charged surface: 393.578	Negative charged surface: 233.445	Volume: 373.75
Hydrophobic surface: 486.679	Hydrophilic surface: 151.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01678701
ENAMINE-ZINC06586849