MMsINC Database Search


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MMsINC code: MMs00907904

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1cc(NC(=O)c2oc3c(cc(S(=O)(=O)N(CC)CC)cc3)c2C)ccc1

InChI:

InChI=1/C20H21ClN2O4S/c1-4-23(5-2)28(25,26)16-9-10-18-17(12-16)13(3)19(27-18)20(24)22-15-8-6-7-14(21)11-15/h6-12H,4-5H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5033 kcal/mol

Physical Properties
Molecular Weight: 420.917 g/mol	logS: -6.41586	SlogP: 4.67742	Reactive groups: 0

Topological Properties
Globularity: 0.046055	Sterimol/B1: 2.20914	Sterimol/B2: 2.81438	Sterimol/B3: 5.62594
Sterimol/B4: 6.23146	Sterimol/L: 19.9574

Surface and Volume Properties
Accessible surface: 663.695	Positive charged surface: 353.81	Negative charged surface: 305.026	Volume: 373.625
Hydrophobic surface: 526.213	Hydrophilic surface: 137.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.