MMsINC Database Search


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MMsINC code: MMs03024941

Type: Neutral
Formula: C₁₉H₂₂ClNO₆S

SMILES:

Clc1ccc(S(=O)(=O)NC(CC(OCC)=O)c2ccc(OC)cc2)cc1OC

InChI:

InChI=1/C19H22ClNO6S/c1-4-27-19(22)12-17(13-5-7-14(25-2)8-6-13)21-28(23,24)15-9-10-16(20)18(11-15)26-3/h5-11,17,21H,4,12H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.466 kcal/mol

Physical Properties
Molecular Weight: 427.905 g/mol	logS: -4.44311	SlogP: 3.4255	Reactive groups: 1

Topological Properties
Globularity: 0.16737	Sterimol/B1: 2.27906	Sterimol/B2: 3.44782	Sterimol/B3: 6.44403
Sterimol/B4: 10.0656	Sterimol/L: 17.0926

Surface and Volume Properties
Accessible surface: 661.767	Positive charged surface: 414.751	Negative charged surface: 247.016	Volume: 372.375
Hydrophobic surface: 537.644	Hydrophilic surface: 124.123

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.