MMsINC Database Search


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MMsINC code: MMs01511083

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1cc(ccc1)CNC(=O)\C=C\c1ccc(S(=O)(=O)N2CCOCC2)cc1

InChI:

InChI=1/C20H21ClN2O4S/c21-18-3-1-2-17(14-18)15-22-20(24)9-6-16-4-7-19(8-5-16)28(25,26)23-10-12-27-13-11-23/h1-9,14H,10-13,15H2,(H,22,24)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7245 kcal/mol

Physical Properties
Molecular Weight: 420.917 g/mol	logS: -4.74406	SlogP: 2.9569	Reactive groups: 0

Topological Properties
Globularity: 0.0386567	Sterimol/B1: 2.71261	Sterimol/B2: 2.97613	Sterimol/B3: 5.76338
Sterimol/B4: 6.90942	Sterimol/L: 20.5443

Surface and Volume Properties
Accessible surface: 692.448	Positive charged surface: 383.865	Negative charged surface: 308.583	Volume: 377.625
Hydrophobic surface: 569.183	Hydrophilic surface: 123.265

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.