MMsINC Database Search


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MMsINC code: MMs01441623

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₅S

SMILES:

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

InChI:

InChI=1/C18H20ClN3O5S/c1-3-22(4-2)28(25,26)15-8-5-13(6-9-15)18(24)27-12-17(23)21-16-10-7-14(19)11-20-16/h5-11H,3-4,12H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6766 kcal/mol

Physical Properties
Molecular Weight: 425.893 g/mol	logS: -4.11843	SlogP: 2.561	Reactive groups: 0

Topological Properties
Globularity: 0.0274221	Sterimol/B1: 2.39296	Sterimol/B2: 2.93446	Sterimol/B3: 5.36738
Sterimol/B4: 7.07096	Sterimol/L: 21.3681

Surface and Volume Properties
Accessible surface: 685.162	Positive charged surface: 384.113	Negative charged surface: 301.049	Volume: 367.875
Hydrophobic surface: 486.457	Hydrophilic surface: 198.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.