MMsINC Database Search


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MMsINC code: MMs01560169

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₂S₂

SMILES:

Clc1ccc(NC(=S)Nc2cc(S(=O)(=O)N(CC)CC)c(cc2)C)cc1

InChI:

InChI=1/C18H22ClN3O2S2/c1-4-22(5-2)26(23,24)17-12-16(9-6-13(17)3)21-18(25)20-15-10-7-14(19)8-11-15/h6-12H,4-5H2,1-3H3,(H2,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.185 kcal/mol

Physical Properties
Molecular Weight: 411.978 g/mol	logS: -5.93143	SlogP: 4.48782	Reactive groups: 0

Topological Properties
Globularity: 0.100609	Sterimol/B1: 2.41971	Sterimol/B2: 2.50259	Sterimol/B3: 5.64257
Sterimol/B4: 8.0106	Sterimol/L: 17.9956

Surface and Volume Properties
Accessible surface: 638.947	Positive charged surface: 338.174	Negative charged surface: 300.773	Volume: 368.875
Hydrophobic surface: 473.208	Hydrophilic surface: 165.739

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.