MMsINC Database Search


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MMsINC code: MMs01502438

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1cc(NC(=O)\C=C\c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5427 kcal/mol

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

Topological Properties
Globularity: 0.0241797	Sterimol/B1: 3.14476	Sterimol/B2: 4.37864	Sterimol/B3: 4.51083
Sterimol/B4: 4.75729	Sterimol/L: 21.3764

Surface and Volume Properties
Accessible surface: 685.133	Positive charged surface: 384.51	Negative charged surface: 300.622	Volume: 372.625
Hydrophobic surface: 571.092	Hydrophilic surface: 114.041

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.