MMsINC Database Search


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MMsINC code: MMs03401123

Type: Neutral
Formula: C₂₅H₄₂O₃S

SMILES:

S(Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)CC(OCC(CCCC)CC)=O

InChI:

InChI=1/C25H42O3S/c1-9-11-12-18(10-2)15-28-22(26)17-29-16-19-13-20(24(3,4)5)23(27)21(14-19)25(6,7)8/h13-14,18,27H,9-12,15-17H2,1-8H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.97 kcal/mol

Physical Properties
Molecular Weight: 422.674 g/mol	logS: -8.60043	SlogP: 7.2464	Reactive groups: 1

Topological Properties
Globularity: 0.0547228	Sterimol/B1: 2.75689	Sterimol/B2: 2.9697	Sterimol/B3: 5.76657
Sterimol/B4: 8.78821	Sterimol/L: 19.9058

Surface and Volume Properties
Accessible surface: 807.97	Positive charged surface: 577.368	Negative charged surface: 230.602	Volume: 455.625
Hydrophobic surface: 581.829	Hydrophilic surface: 226.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.