MMsINC Database Search


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MMsINC code: MMs01526028

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₆S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C18H21ClN2O6S/c1-3-21(4-2)28(24,25)16-10-13(7-8-15(16)19)18(23)27-12-17(22)20-11-14-6-5-9-26-14/h5-10H,3-4,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5251 kcal/mol

Physical Properties
Molecular Weight: 428.893 g/mol	logS: -4.76092	SlogP: 2.7031	Reactive groups: 0

Topological Properties
Globularity: 0.0326618	Sterimol/B1: 2.30852	Sterimol/B2: 3.83399	Sterimol/B3: 5.65397
Sterimol/B4: 6.28472	Sterimol/L: 20.9386

Surface and Volume Properties
Accessible surface: 676.17	Positive charged surface: 372.812	Negative charged surface: 303.359	Volume: 369.875
Hydrophobic surface: 475.227	Hydrophilic surface: 200.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.