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PUBCHEM-ZINC04552442

MMsINC code: MMs03133430

Type: Tautomer
Formula: C₂₅H₂₈O₃S

SMILES:

S(CCCCCCCCC1C(=O)C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C25H28O3S/c1-18-13-15-19(16-14-18)29-17-9-5-3-2-4-6-12-22-23(26)20-10-7-8-11-21(20)24(27)25(22)28/h7-8,10-11,13-16,22H,2-6,9,12,17H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4692 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.562 g/mol	logS: -8.18722	SlogP: 6.08232	Reactive groups: 0

Topological Properties
Globularity: 0.0317602	Sterimol/B1: 3.74319	Sterimol/B2: 3.79556	Sterimol/B3: 4.77342
Sterimol/B4: 5.24713	Sterimol/L: 24.491

Surface and Volume Properties
Accessible surface: 753.78	Positive charged surface: 436.191	Negative charged surface: 317.589	Volume: 409
Hydrophobic surface: 610.064	Hydrophilic surface: 143.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03133428
PUBCHEM-ZINC04552442