MMsINC Database Search


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MMsINC code: MMs03670075

Type: Neutral
Formula: C₂₅H₃₀O₃S

SMILES:

s1cccc1C(c1cc(O)ccc1O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C25H30O3S/c1-24(2,3)18-12-15(13-19(23(18)28)25(4,5)6)22(21-8-7-11-29-21)17-14-16(26)9-10-20(17)27/h7-14,22,26-28H,1-6H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.389 kcal/mol

Physical Properties
Molecular Weight: 410.578 g/mol	logS: -6.96335	SlogP: 6.6401	Reactive groups: 0

Topological Properties
Globularity: 0.380901	Sterimol/B1: 2.56443	Sterimol/B2: 5.11801	Sterimol/B3: 6.40204
Sterimol/B4: 8.7242	Sterimol/L: 12.9035

Surface and Volume Properties
Accessible surface: 656.88	Positive charged surface: 397.773	Negative charged surface: 259.106	Volume: 406.125
Hydrophobic surface: 464.557	Hydrophilic surface: 192.323

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.