MMsINC Database Search


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MMsINC code: MMs02940986

Type: Ionized
Formula: C₂₁H₂₃N₂O₄S+

SMILES:

S(=O)(=O)(\C(=C\c1cc(C[NH+]2CCOCC2)c(OC)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C21H22N2O4S/c1-26-21-8-7-17(13-18(21)16-23-9-11-27-12-10-23)14-20(15-22)28(24,25)19-5-3-2-4-6-19/h2-8,13-14H,9-12,16H2,1H3/p+1/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0504 kcal/mol

Physical Properties
Molecular Weight: 399.491 g/mol	logS: -4.43113	SlogP: 1.71508	Reactive groups: 0

Topological Properties
Globularity: 0.0702214	Sterimol/B1: 1.969	Sterimol/B2: 3.19799	Sterimol/B3: 5.08635
Sterimol/B4: 8.19941	Sterimol/L: 18.2526

Surface and Volume Properties
Accessible surface: 661.308	Positive charged surface: 428.735	Negative charged surface: 232.573	Volume: 380.875
Hydrophobic surface: 519.761	Hydrophilic surface: 141.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs02940985
PUBCHEM-ZINC02855829