MMsINC Database Search


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MMsINC code: MMs02522879

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₆S

SMILES:

Clc1cc(C)c(OCC(=O)N)cc1S(=O)(=O)N1CC(CCC1)C(OCC)=O

InChI:

InChI=1/C17H23ClN2O6S/c1-3-25-17(22)12-5-4-6-20(9-12)27(23,24)15-8-14(26-10-16(19)21)11(2)7-13(15)18/h7-8,12H,3-6,9-10H2,1-2H3,(H2,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0834 kcal/mol

Physical Properties
Molecular Weight: 418.898 g/mol	logS: -3.56638	SlogP: 1.47632	Reactive groups: 0

Topological Properties
Globularity: 0.0688154	Sterimol/B1: 3.4404	Sterimol/B2: 4.10581	Sterimol/B3: 4.95167
Sterimol/B4: 8.11383	Sterimol/L: 17.047

Surface and Volume Properties
Accessible surface: 663.809	Positive charged surface: 420.614	Negative charged surface: 243.195	Volume: 356.25
Hydrophobic surface: 441.801	Hydrophilic surface: 222.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.