MMsINC Database Search


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MMsINC code: MMs01318745

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)\C=C\c1ccc(S(=O)(=O)N2CCOCC2)cc1

InChI:

InChI=1/C20H21ClN2O4S/c21-18-6-1-17(2-7-18)15-22-20(24)10-5-16-3-8-19(9-4-16)28(25,26)23-11-13-27-14-12-23/h1-10H,11-15H2,(H,22,24)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1986 kcal/mol

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

Topological Properties
Globularity: 0.0368546	Sterimol/B1: 2.44498	Sterimol/B2: 4.39307	Sterimol/B3: 5.56431
Sterimol/B4: 5.85726	Sterimol/L: 21.1225

Surface and Volume Properties
Accessible surface: 692.744	Positive charged surface: 385.466	Negative charged surface: 307.277	Volume: 375
Hydrophobic surface: 570.008	Hydrophilic surface: 122.736

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.