MMsINC Database Search


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MMsINC code: MMs01077509

Type: Ionized
Formula: C₂₂H₂₅N₂O₂S+

SMILES:

S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1[NH2+]C(C)(C)C)c1ccccc1

InChI:

InChI=1/C22H24N2O2S/c1-22(2,3)23-20-17-13-7-9-15-10-8-14-18(19(15)17)21(20)24-27(25,26)16-11-5-4-6-12-16/h4-14,20-21,23-24H,1-3H3/p+1/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.257 kcal/mol

Physical Properties
Molecular Weight: 381.52 g/mol	logS: -5.71522	SlogP: 3.467	Reactive groups: 0

Topological Properties
Globularity: 0.140785	Sterimol/B1: 3.87049	Sterimol/B2: 3.97979	Sterimol/B3: 4.42843
Sterimol/B4: 9.00355	Sterimol/L: 14.2377

Surface and Volume Properties
Accessible surface: 603.15	Positive charged surface: 343.962	Negative charged surface: 250.437	Volume: 370.5
Hydrophobic surface: 502.906	Hydrophilic surface: 100.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01077508
CHEMSTAR-ZINC01170900