MMsINC Database Search


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MMsINC code: MMs01502930

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄S

SMILES:

Clc1cc(NC(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c(OC)cc1

InChI:

InChI=1/C22H21ClN2O4S/c1-3-25(18-7-5-4-6-8-18)30(27,28)19-12-9-16(10-13-19)22(26)24-20-15-17(23)11-14-21(20)29-2/h4-15H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.163 kcal/mol

Physical Properties
Molecular Weight: 444.939 g/mol	logS: -6.20417	SlogP: 4.8161	Reactive groups: 0

Topological Properties
Globularity: 0.0813948	Sterimol/B1: 2.59542	Sterimol/B2: 4.19003	Sterimol/B3: 5.12623
Sterimol/B4: 8.23963	Sterimol/L: 18.2019

Surface and Volume Properties
Accessible surface: 691.173	Positive charged surface: 363.349	Negative charged surface: 327.824	Volume: 394.875
Hydrophobic surface: 576.203	Hydrophilic surface: 114.97

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.