MMsINC Database Search


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MMsINC code: MMs00863633

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NCC(Nc2ccccc2OC)c2ccccc2)cc1

InChI:

InChI=1/C21H21ClN2O3S/c1-27-21-10-6-5-9-19(21)24-20(16-7-3-2-4-8-16)15-23-28(25,26)18-13-11-17(22)12-14-18/h2-14,20,23-24H,15H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4047 kcal/mol

Physical Properties
Molecular Weight: 416.929 g/mol	logS: -5.36623	SlogP: 4.5758	Reactive groups: 0

Topological Properties
Globularity: 0.152901	Sterimol/B1: 2.45638	Sterimol/B2: 2.46297	Sterimol/B3: 6.51993
Sterimol/B4: 9.90227	Sterimol/L: 17.2949

Surface and Volume Properties
Accessible surface: 686.67	Positive charged surface: 360.641	Negative charged surface: 326.029	Volume: 378.375
Hydrophobic surface: 601.066	Hydrophilic surface: 85.604

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.