MMsINC Database Search


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MMsINC code: MMs01106866

Type: Neutral
Formula: C₂₂H₁₉Cl₂N₃O₂S

SMILES:

Clc1cc(NC(=O)c2cc(Cl)ccc2)ccc1N1CCN(CC1)C(=O)c1sccc1

InChI:

InChI=1/C22H19Cl2N3O2S/c23-16-4-1-3-15(13-16)21(28)25-17-6-7-19(18(24)14-17)26-8-10-27(11-9-26)22(29)20-5-2-12-30-20/h1-7,12-14H,8-11H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.938 kcal/mol

Physical Properties
Molecular Weight: 460.385 g/mol	logS: -6.54085	SlogP: 5.2696	Reactive groups: 0

Topological Properties
Globularity: 0.0373952	Sterimol/B1: 3.73615	Sterimol/B2: 3.75704	Sterimol/B3: 4.15417
Sterimol/B4: 5.83811	Sterimol/L: 22.1054

Surface and Volume Properties
Accessible surface: 698.836	Positive charged surface: 331.238	Negative charged surface: 367.599	Volume: 398
Hydrophobic surface: 617.849	Hydrophilic surface: 80.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.