MMsINC Database Search


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MMsINC code: MMs00907917

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1ccccc1NC(=O)c1oc2c(cc(S(=O)(=O)N(CC)CC)cc2)c1C

InChI:

InChI=1/C20H21ClN2O4S/c1-4-23(5-2)28(25,26)14-10-11-18-15(12-14)13(3)19(27-18)20(24)22-17-9-7-6-8-16(17)21/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)=66.3041 kcal/mol

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

Topological Properties
Globularity: 0.0374249	Sterimol/B1: 2.42161	Sterimol/B2: 2.556	Sterimol/B3: 5.30428
Sterimol/B4: 7.02311	Sterimol/L: 19.9329

Surface and Volume Properties
Accessible surface: 653.482	Positive charged surface: 352.871	Negative charged surface: 296.846	Volume: 374.25
Hydrophobic surface: 524.353	Hydrophilic surface: 129.129

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.