MMsINC Database Search


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MMsINC code: MMs00015637

Type: Neutral
Formula: C₂₁H₁₈O₅S

SMILES:

S1(OC(c2c1cccc2)(c1cc(C)c(O)cc1)c1cc(C)c(O)cc1)(=O)=O

InChI:

InChI=1/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.285 kcal/mol

Physical Properties
Molecular Weight: 382.436 g/mol	logS: -5.03537	SlogP: 4.03694	Reactive groups: 0

Topological Properties
Globularity: 0.387807	Sterimol/B1: 2.29841	Sterimol/B2: 4.24193	Sterimol/B3: 5.38115
Sterimol/B4: 9.644	Sterimol/L: 12.6908

Surface and Volume Properties
Accessible surface: 587.69	Positive charged surface: 322.967	Negative charged surface: 264.723	Volume: 338.375
Hydrophobic surface: 428.483	Hydrophilic surface: 159.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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.