MMsINC Database Search


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MMsINC code: MMs01271766

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₅S

SMILES:

Clc1ncccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1

InChI:

InChI=1/C18H18ClN3O5S/c19-17-15(4-3-9-20-17)21-16(23)12-27-18(24)13-5-7-14(8-6-13)28(25,26)22-10-1-2-11-22/h3-9H,1-2,10-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5268 kcal/mol

Physical Properties
Molecular Weight: 423.877 g/mol	logS: -4.01639	SlogP: 2.315	Reactive groups: 0

Topological Properties
Globularity: 0.0390661	Sterimol/B1: 2.5277	Sterimol/B2: 3.95459	Sterimol/B3: 4.52219
Sterimol/B4: 7.34967	Sterimol/L: 19.3236

Surface and Volume Properties
Accessible surface: 665.872	Positive charged surface: 383.555	Negative charged surface: 282.318	Volume: 356.625
Hydrophobic surface: 508.68	Hydrophilic surface: 157.192

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.