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PUBCHEM-ZINC05599681

MMsINC code: MMs03319691

Type: Ionized
Formula: C₂₅H₂₈NO₂S+

SMILES:

S1c2c(cc(OCc3ccccc3)cc2)C(O)(c2c1cccc2)CCC[NH+](C)C

InChI:

InChI=1/C25H27NO2S/c1-26(2)16-8-15-25(27)21-11-6-7-12-23(21)29-24-14-13-20(17-22(24)25)28-18-19-9-4-3-5-10-19/h3-7,9-14,17,27H,8,15-16,18H2,1-2H3/p+1/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5662 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.57 g/mol	logS: -5.62317	SlogP: 4.4687	Reactive groups: 0

Topological Properties
Globularity: 0.096281	Sterimol/B1: 2.27232	Sterimol/B2: 3.34642	Sterimol/B3: 5.32877
Sterimol/B4: 10.1562	Sterimol/L: 18.1197

Surface and Volume Properties
Accessible surface: 728.474	Positive charged surface: 489.075	Negative charged surface: 239.398	Volume: 414
Hydrophobic surface: 605.186	Hydrophilic surface: 123.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03319690
PUBCHEM-ZINC05599681