MMsINC Database Search


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MMsINC code: MMs02807882

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₆S

SMILES:

ClCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C21H23ClN2O6S/c1-27-18-8-13-5-6-23-17(15(13)10-20(18)29-3)7-14-9-19(28-2)21(30-4)11-16(14)24-31(25,26)12-22/h5-6,8-11,24H,7,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.595 kcal/mol

Physical Properties
Molecular Weight: 466.942 g/mol	logS: -4.47075	SlogP: 3.79797	Reactive groups: 1

Topological Properties
Globularity: 0.142333	Sterimol/B1: 2.32526	Sterimol/B2: 5.31847	Sterimol/B3: 5.96673
Sterimol/B4: 7.24844	Sterimol/L: 15.9355

Surface and Volume Properties
Accessible surface: 655.589	Positive charged surface: 439.386	Negative charged surface: 207.11	Volume: 405.125
Hydrophobic surface: 475.539	Hydrophilic surface: 180.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.