MMsINC Database Search


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MMsINC code: MMs00657824

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CC(C)C)ccc1N1CCN(CC1)C(=O)c1sccc1

InChI:

InChI=1/C20H24ClN3O2S/c1-14(2)12-19(25)22-15-5-6-17(16(21)13-15)23-7-9-24(10-8-23)20(26)18-4-3-11-27-18/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.861 kcal/mol

Physical Properties
Molecular Weight: 405.95 g/mol	logS: -5.27823	SlogP: 4.3485	Reactive groups: 0

Topological Properties
Globularity: 0.0481906	Sterimol/B1: 3.33146	Sterimol/B2: 3.62136	Sterimol/B3: 4.18303
Sterimol/B4: 7.60044	Sterimol/L: 18.8047

Surface and Volume Properties
Accessible surface: 674.916	Positive charged surface: 402.669	Negative charged surface: 272.247	Volume: 373.875
Hydrophobic surface: 553.915	Hydrophilic surface: 121.001

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.