MMsINC Database Search


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MMsINC code: MMs01276670

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₂O₆S

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3occc3)cc2)ccc1Cl

InChI:

InChI=1/C20H16Cl2N2O6S/c21-17-8-5-14(10-18(17)22)24-19(25)12-30-20(26)13-3-6-16(7-4-13)31(27,28)23-11-15-2-1-9-29-15/h1-10,23H,11-12H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8979 kcal/mol

Physical Properties
Molecular Weight: 483.328 g/mol	logS: -6.58907	SlogP: 4.1268	Reactive groups: 0

Topological Properties
Globularity: 0.0416403	Sterimol/B1: 2.42385	Sterimol/B2: 2.87051	Sterimol/B3: 6.38565
Sterimol/B4: 7.7615	Sterimol/L: 22.5985

Surface and Volume Properties
Accessible surface: 748.155	Positive charged surface: 322.736	Negative charged surface: 425.419	Volume: 393
Hydrophobic surface: 563.451	Hydrophilic surface: 184.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.