MMsINC Database Search


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MMsINC code: MMs03358217

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄S

SMILES:

Clc1ccc(cc1)/C(=N/OC)/CNS(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H17ClN2O4S/c1-22-14-7-9-15(10-8-14)24(20,21)18-11-16(19-23-2)12-3-5-13(17)6-4-12/h3-10,18H,11H2,1-2H3/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7722 kcal/mol

Physical Properties
Molecular Weight: 368.841 g/mol	logS: -4.33433	SlogP: 2.6776	Reactive groups: 0

Topological Properties
Globularity: 0.0648032	Sterimol/B1: 2.63714	Sterimol/B2: 4.8561	Sterimol/B3: 5.21712
Sterimol/B4: 7.37808	Sterimol/L: 15.6855

Surface and Volume Properties
Accessible surface: 614.331	Positive charged surface: 352.762	Negative charged surface: 261.57	Volume: 320.75
Hydrophobic surface: 510.736	Hydrophilic surface: 103.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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.