MMsINC Database Search


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MMsINC code: MMs02364680

Type: Ionized
Formula: C₂₂H₂₈NO₄S+

SMILES:

S(C)C1=CC=C2C(=CC1=O)C([NH+](C)C)CCc1c2c(OC)c(OC)c(OC)c1

InChI:

InChI=1/C22H27NO4S/c1-23(2)16-9-7-13-11-18(25-3)21(26-4)22(27-5)20(13)14-8-10-19(28-6)17(24)12-15(14)16/h8,10-12,16H,7,9H2,1-6H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.393 kcal/mol

Physical Properties
Molecular Weight: 402.535 g/mol	logS: -4.84298	SlogP: 2.31107	Reactive groups: 1

Topological Properties
Globularity: 0.263571	Sterimol/B1: 3.3317	Sterimol/B2: 3.79908	Sterimol/B3: 6.43927
Sterimol/B4: 8.42717	Sterimol/L: 15.9484

Surface and Volume Properties
Accessible surface: 651.748	Positive charged surface: 509.624	Negative charged surface: 142.124	Volume: 393
Hydrophobic surface: 518.349	Hydrophilic surface: 133.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02364679
NCID-ZINC01756106