MMsINC Database Search


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MMsINC code: MMs01627529

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)C(Oc2ccccc2)C)cc1

InChI:

InChI=1/C19H21ClN2O4S/c1-15(26-17-5-3-2-4-6-17)19(23)21-11-13-22(14-12-21)27(24,25)18-9-7-16(20)8-10-18/h2-10,15H,11-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.171 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.42008	SlogP: 2.6404	Reactive groups: 0

Topological Properties
Globularity: 0.0888557	Sterimol/B1: 2.75402	Sterimol/B2: 3.37167	Sterimol/B3: 5.17445
Sterimol/B4: 7.20546	Sterimol/L: 18.127

Surface and Volume Properties
Accessible surface: 645.37	Positive charged surface: 336.759	Negative charged surface: 308.611	Volume: 360.125
Hydrophobic surface: 536.152	Hydrophilic surface: 109.218

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.