MMsINC Database Search


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MMsINC code: MMs01505343

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1cc(C)c(NC(=O)\C=C\c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1

InChI:

InChI=1/C20H21ClN2O4S/c1-15-14-17(21)5-8-19(15)22-20(24)9-4-16-2-6-18(7-3-16)28(25,26)23-10-12-27-13-11-23/h2-9,14H,10-13H2,1H3,(H,22,24)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7992 kcal/mol

Physical Properties
Molecular Weight: 420.917 g/mol	logS: -4.96049	SlogP: 3.32122	Reactive groups: 0

Topological Properties
Globularity: 0.025998	Sterimol/B1: 2.09382	Sterimol/B2: 3.38365	Sterimol/B3: 4.46089
Sterimol/B4: 7.15271	Sterimol/L: 21.6449

Surface and Volume Properties
Accessible surface: 675.178	Positive charged surface: 373.099	Negative charged surface: 302.079	Volume: 375.5
Hydrophobic surface: 571.625	Hydrophilic surface: 103.553

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.