MMsINC Database Search


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MMsINC code: MMs00210505

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2cc(OC)cc(OC)c2)cc1

InChI:

InChI=1/C19H21ClN2O5S/c1-26-16-11-14(12-17(13-16)27-2)19(23)21-7-9-22(10-8-21)28(24,25)18-5-3-15(20)4-6-18/h3-6,11-13H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.91 kcal/mol

Physical Properties
Molecular Weight: 424.905 g/mol	logS: -4.11681	SlogP: 2.5039	Reactive groups: 0

Topological Properties
Globularity: 0.124586	Sterimol/B1: 2.53724	Sterimol/B2: 4.99972	Sterimol/B3: 5.67267
Sterimol/B4: 6.7883	Sterimol/L: 17.3306

Surface and Volume Properties
Accessible surface: 655.629	Positive charged surface: 403.648	Negative charged surface: 251.98	Volume: 368.5
Hydrophobic surface: 547.882	Hydrophilic surface: 107.747

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.