MMsINC Database Search


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MMsINC code: MMs03579951

Type: Neutral
Formula: C₂₅H₂₈N₃O₄S+

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2[nH]c([n+](c2cc1)-c1ccccc1OC)COc1cccc
c1

InChI:

InChI=1/C25H27N3O4S/c1-4-27(5-2)33(29,30)20-15-16-22-21(17-20)26-25(18-32-19-11-7-6-8-12-19)28(22)23-13-9-10-14-24(23)31-3/h6-17H,4-5,18H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.171 kcal/mol

Physical Properties
Molecular Weight: 466.582 g/mol	logS: -5.76652	SlogP: 4.3291	Reactive groups: 0

Topological Properties
Globularity: 0.100123	Sterimol/B1: 3.64894	Sterimol/B2: 4.41442	Sterimol/B3: 5.8355
Sterimol/B4: 9.12904	Sterimol/L: 19.2206

Surface and Volume Properties
Accessible surface: 763.459	Positive charged surface: 488.745	Negative charged surface: 274.714	Volume: 442.25
Hydrophobic surface: 625.978	Hydrophilic surface: 137.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.