MMsINC Database Search


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MMsINC code: MMs01501408

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₅S

SMILES:

Clc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)cc1

InChI:

InChI=1/C20H23ClN2O5S/c1-2-27-17-7-9-19(10-8-17)29(25,26)23-13-11-22(12-14-23)20(24)15-28-18-5-3-16(21)4-6-18/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5086 kcal/mol

Physical Properties
Molecular Weight: 438.932 g/mol	logS: -4.47046	SlogP: 2.6506	Reactive groups: 0

Topological Properties
Globularity: 0.0663345	Sterimol/B1: 2.78924	Sterimol/B2: 3.0442	Sterimol/B3: 5.40353
Sterimol/B4: 7.83192	Sterimol/L: 21.6262

Surface and Volume Properties
Accessible surface: 705.527	Positive charged surface: 401.979	Negative charged surface: 303.548	Volume: 387
Hydrophobic surface: 579.175	Hydrophilic surface: 126.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.