MMsINC Database Search


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MMsINC code: MMs01995546

Type: Ionized
Formula: C₂₃H₂₈N₃O₄S+

SMILES:

S(=O)(=O)(c1cnc2c(cc(OC)c(OC)c2)c1N1CC[NH+](CC1)C)c1ccc(cc1)
C

InChI:

InChI=1/C23H27N3O4S/c1-16-5-7-17(8-6-16)31(27,28)22-15-24-19-14-21(30-4)20(29-3)13-18(19)23(22)26-11-9-25(2)10-12-26/h5-8,13-15H,9-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.354 kcal/mol

Physical Properties
Molecular Weight: 442.56 g/mol	logS: -4.4624	SlogP: 1.72792	Reactive groups: 0

Topological Properties
Globularity: 0.171833	Sterimol/B1: 2.44291	Sterimol/B2: 2.6002	Sterimol/B3: 7.19549
Sterimol/B4: 8.36098	Sterimol/L: 16.8089

Surface and Volume Properties
Accessible surface: 675.03	Positive charged surface: 519.882	Negative charged surface: 151.4	Volume: 419.625
Hydrophobic surface: 541.211	Hydrophilic surface: 133.819

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:

MMs01995545
IFLAB-ZINC02698971