MMsINC Database Search


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MMsINC code: MMs00863693

Type: Ionized
Formula: C₂₁H₂₃N₂O₂S+

SMILES:

S(=O)(=O)(Nc1ccccc1C[NH2+]Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O2S/c1-17-11-13-20(14-12-17)26(24,25)23-21-10-6-5-9-19(21)16-22-15-18-7-3-2-4-8-18/h2-14,22-23H,15-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1491 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -5.00465	SlogP: 3.59222	Reactive groups: 0

Topological Properties
Globularity: 0.204516	Sterimol/B1: 2.73769	Sterimol/B2: 2.95163	Sterimol/B3: 5.45057
Sterimol/B4: 6.91819	Sterimol/L: 14.4308

Surface and Volume Properties
Accessible surface: 568.874	Positive charged surface: 340.855	Negative charged surface: 228.019	Volume: 361.125
Hydrophobic surface: 476.485	Hydrophilic surface: 92.389

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00863692
CHEMDIV-ZINC01175500