MMsINC Database Search


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MMsINC code: MMs02760325

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N(CCc2ncccc2)c2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C22H23ClN2O2S/c1-17(2)18-6-10-21(11-7-18)25(16-14-20-5-3-4-15-24-20)28(26,27)22-12-8-19(23)9-13-22/h3-13,15,17H,14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.049 kcal/mol

Physical Properties
Molecular Weight: 414.957 g/mol	logS: -6.0851	SlogP: 5.29637	Reactive groups: 0

Topological Properties
Globularity: 0.093104	Sterimol/B1: 3.47935	Sterimol/B2: 4.8808	Sterimol/B3: 5.44171
Sterimol/B4: 10.3074	Sterimol/L: 15.4123

Surface and Volume Properties
Accessible surface: 675.718	Positive charged surface: 357.517	Negative charged surface: 318.202	Volume: 385.75
Hydrophobic surface: 581.191	Hydrophilic surface: 94.527

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.