MMsINC Database Search


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MMsINC code: MMs02768415

Type: Neutral
Formula: C₂₂H₂₁Cl₂N₃O₃S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCc1ccncc1

InChI:

InChI=1/C22H21Cl2N3O3S/c1-16-2-5-19(6-3-16)31(29,30)27(14-18-4-7-20(23)21(24)12-18)15-22(28)26-13-17-8-10-25-11-9-17/h2-12H,13-15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.449 kcal/mol

Physical Properties
Molecular Weight: 478.4 g/mol	logS: -5.69117	SlogP: 4.73692	Reactive groups: 0

Topological Properties
Globularity: 0.0830649	Sterimol/B1: 2.35049	Sterimol/B2: 2.63705	Sterimol/B3: 5.14931
Sterimol/B4: 12.5658	Sterimol/L: 17.5928

Surface and Volume Properties
Accessible surface: 730.311	Positive charged surface: 389.604	Negative charged surface: 340.707	Volume: 421.25
Hydrophobic surface: 626.61	Hydrophilic surface: 103.701

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: 0

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Ions/Tautomers related molecules: no related molecules available.