MMsINC Database Search


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MMsINC code: MMs00352749

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NCCOC)ccc1OC

InChI:

InChI=1/C16H23ClN2O5S/c1-23-9-7-18-16(20)12-4-3-8-19(11-12)25(21,22)13-5-6-15(24-2)14(17)10-13/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3164 kcal/mol

Physical Properties
Molecular Weight: 390.888 g/mol	logS: -2.70718	SlogP: 1.5119	Reactive groups: 0

Topological Properties
Globularity: 0.0431415	Sterimol/B1: 3.49653	Sterimol/B2: 3.92083	Sterimol/B3: 4.22521
Sterimol/B4: 5.44941	Sterimol/L: 19.5397

Surface and Volume Properties
Accessible surface: 643.744	Positive charged surface: 443.504	Negative charged surface: 200.24	Volume: 344
Hydrophobic surface: 540.543	Hydrophilic surface: 103.201

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.