MMsINC Database Search


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MMsINC code: MMs01284152

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₅S

SMILES:

Clc1ccc(nc1)NC(=O)C(OC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)C

InChI:

InChI=1/C19H22ClN3O5S/c1-4-23(5-2)29(26,27)16-9-6-14(7-10-16)19(25)28-13(3)18(24)22-17-11-8-15(20)12-21-17/h6-13H,4-5H2,1-3H3,(H,21,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5554 kcal/mol

Physical Properties
Molecular Weight: 439.92 g/mol	logS: -4.44564	SlogP: 2.9495	Reactive groups: 0

Topological Properties
Globularity: 0.0327624	Sterimol/B1: 3.11374	Sterimol/B2: 3.44755	Sterimol/B3: 4.57077
Sterimol/B4: 7.63887	Sterimol/L: 20.5496

Surface and Volume Properties
Accessible surface: 704.958	Positive charged surface: 390.826	Negative charged surface: 314.132	Volume: 386.125
Hydrophobic surface: 507.154	Hydrophilic surface: 197.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.