MMsINC Database Search


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MMsINC code: MMs01103947

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2sccc2)cc1

InChI:

InChI=1/C22H20ClN3O2S/c23-17-5-3-16(4-6-17)21(27)24-18-7-9-19(10-8-18)25-11-13-26(14-12-25)22(28)20-2-1-15-29-20/h1-10,15H,11-14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.442 kcal/mol

Physical Properties
Molecular Weight: 425.94 g/mol	logS: -5.80656	SlogP: 4.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0204852	Sterimol/B1: 2.22201	Sterimol/B2: 3.36128	Sterimol/B3: 4.47263
Sterimol/B4: 5.42552	Sterimol/L: 23.3204

Surface and Volume Properties
Accessible surface: 675.745	Positive charged surface: 346.988	Negative charged surface: 328.757	Volume: 382.5
Hydrophobic surface: 593.51	Hydrophilic surface: 82.235

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.