MMsINC Database Search


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MMsINC code: MMs00156142

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₅S

SMILES:

Clc1ccc(S(=O)(=O)NNC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CC)cc1

InChI:

InChI=1/C18H16ClN3O5S/c1-2-22-14-6-4-3-5-13(14)16(23)15(18(22)25)17(24)20-21-28(26,27)12-9-7-11(19)8-10-12/h3-10,21,23H,2H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.693 kcal/mol

Physical Properties
Molecular Weight: 421.861 g/mol	logS: -5.05382	SlogP: 1.9853	Reactive groups: 0

Topological Properties
Globularity: 0.125672	Sterimol/B1: 2.24283	Sterimol/B2: 4.57408	Sterimol/B3: 5.14924
Sterimol/B4: 7.75297	Sterimol/L: 15.1657

Surface and Volume Properties
Accessible surface: 629.367	Positive charged surface: 290.954	Negative charged surface: 338.413	Volume: 350.25
Hydrophobic surface: 432.728	Hydrophilic surface: 196.639

Pharmacophoric Properties
Hydrogen bond donors: 3	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.