MMsINC Database Search


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MMsINC code: MMs01589351

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₄S₂

SMILES:

Clc1ncc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(cc3)C)CC2)cc1

InChI:

InChI=1/C16H18ClN3O4S2/c1-13-2-4-14(5-3-13)25(21,22)19-8-10-20(11-9-19)26(23,24)15-6-7-16(17)18-12-15/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1286 kcal/mol

Physical Properties
Molecular Weight: 415.922 g/mol	logS: -3.41651	SlogP: 1.73862	Reactive groups: 0

Topological Properties
Globularity: 0.0536969	Sterimol/B1: 3.07473	Sterimol/B2: 3.61149	Sterimol/B3: 3.79178
Sterimol/B4: 5.23982	Sterimol/L: 20.111

Surface and Volume Properties
Accessible surface: 618.648	Positive charged surface: 310.382	Negative charged surface: 308.266	Volume: 341.125
Hydrophobic surface: 487.359	Hydrophilic surface: 131.289

Pharmacophoric Properties
Hydrogen bond donors: 0	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.