MMsINC Database Search


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MMsINC code: MMs01413274

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O₅S

SMILES:

Clc1cc(Cl)cnc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1

InChI:

InChI=1/C18H17Cl2N3O5S/c19-13-9-15(20)17(21-10-13)22-16(24)11-28-18(25)12-4-3-5-14(8-12)29(26,27)23-6-1-2-7-23/h3-5,8-10H,1-2,6-7,11H2,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8026 kcal/mol

Physical Properties
Molecular Weight: 458.322 g/mol	logS: -4.75068	SlogP: 2.9684	Reactive groups: 0

Topological Properties
Globularity: 0.0452389	Sterimol/B1: 2.4749	Sterimol/B2: 4.17366	Sterimol/B3: 4.4444
Sterimol/B4: 7.54249	Sterimol/L: 21.3071

Surface and Volume Properties
Accessible surface: 694.129	Positive charged surface: 363.216	Negative charged surface: 330.913	Volume: 371.125
Hydrophobic surface: 545.446	Hydrophilic surface: 148.683

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.