MMsINC Database Search


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MMsINC code: MMs01614960

Type: Ionized
Formula: C₂₁H₂₃N₂O₅S+

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(=O)NCCC[NH+]2CCOCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O5S/c24-20-16-4-1-2-5-18(16)29(26,27)19-14-15(6-7-17(19)20)21(25)22-8-3-9-23-10-12-28-13-11-23/h1-2,4-7,14H,3,8-13H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6835 kcal/mol

Physical Properties
Molecular Weight: 415.49 g/mol	logS: -4.28962	SlogP: 0.0988	Reactive groups: 0

Topological Properties
Globularity: 0.0471878	Sterimol/B1: 3.33327	Sterimol/B2: 4.11401	Sterimol/B3: 4.54885
Sterimol/B4: 4.88181	Sterimol/L: 21.7006

Surface and Volume Properties
Accessible surface: 674.256	Positive charged surface: 434.696	Negative charged surface: 239.56	Volume: 374.5
Hydrophobic surface: 493.246	Hydrophilic surface: 181.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01614959
ENAMINE-ZINC05446859