MMsINC Database Search


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MMsINC code: MMs02058307

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCC=C)c2occc2)cc1

InChI:

InChI=1/C17H17ClN2O5S/c1-2-9-19-16(21)17(22)20-11-15(14-4-3-10-25-14)26(23,24)13-7-5-12(18)6-8-13/h2-8,10,15H,1,9,11H2,(H,19,21)(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6134 kcal/mol

Physical Properties
Molecular Weight: 396.851 g/mol	logS: -4.6207	SlogP: 1.9619	Reactive groups: 0

Topological Properties
Globularity: 0.0428582	Sterimol/B1: 3.21066	Sterimol/B2: 4.42882	Sterimol/B3: 4.7589
Sterimol/B4: 5.91553	Sterimol/L: 19.6171

Surface and Volume Properties
Accessible surface: 639.223	Positive charged surface: 314.487	Negative charged surface: 324.736	Volume: 338.875
Hydrophobic surface: 433.924	Hydrophilic surface: 205.299

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