MMsINC Database Search


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MMsINC code: MMs01135146

Type: Neutral
Formula: C₁₅H₂₁Cl₂NO₄S

SMILES:

ClC(Cl)C(=O)N(Cc1cc(OS(=O)(=O)CC)ccc1)C(CC)C

InChI:

InChI=1/C15H21Cl2NO4S/c1-4-11(3)18(15(19)14(16)17)10-12-7-6-8-13(9-12)22-23(20,21)5-2/h6-9,11,14H,4-5,10H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.886 kcal/mol

Physical Properties
Molecular Weight: 382.308 g/mol	logS: -4.29318	SlogP: 4.0322	Reactive groups: 1

Topological Properties
Globularity: 0.163061	Sterimol/B1: 2.10071	Sterimol/B2: 3.79109	Sterimol/B3: 5.32143
Sterimol/B4: 8.20971	Sterimol/L: 13.7375

Surface and Volume Properties
Accessible surface: 574.946	Positive charged surface: 265.356	Negative charged surface: 309.59	Volume: 325.5
Hydrophobic surface: 304.236	Hydrophilic surface: 270.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.