MMsINC Database Search


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MMsINC code: MMs02787600

Type: Neutral
Formula: C₂₃H₂₂O₅S

SMILES:

S(=O)(=O)(C(CC(=O)c1ccc(O)cc1)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H22O5S/c1-16-3-13-21(14-4-16)29(26,27)23(18-7-11-20(28-2)12-8-18)15-22(25)17-5-9-19(24)10-6-17/h3-14,23-24H,15H2,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.362 kcal/mol

Physical Properties
Molecular Weight: 410.49 g/mol	logS: -5.43699	SlogP: 4.59272	Reactive groups: 0

Topological Properties
Globularity: 0.0589595	Sterimol/B1: 2.68604	Sterimol/B2: 3.95989	Sterimol/B3: 4.14106
Sterimol/B4: 9.91627	Sterimol/L: 17.9525

Surface and Volume Properties
Accessible surface: 661.249	Positive charged surface: 401.358	Negative charged surface: 259.89	Volume: 381.5
Hydrophobic surface: 540.232	Hydrophilic surface: 121.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.