MMsINC Database Search


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MMsINC code: MMs01140374

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂S

SMILES:

Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(C)C)C(=O)C

InChI:

InChI=1/C20H23ClN2O2S/c1-13(2)23(14(3)24)12-19(25)22-10-8-18-17(9-11-26-18)20(22)15-4-6-16(21)7-5-15/h4-7,9,11,13,20H,8,10,12H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.07 kcal/mol

Physical Properties
Molecular Weight: 390.935 g/mol	logS: -4.64611	SlogP: 4.22797	Reactive groups: 0

Topological Properties
Globularity: 0.155969	Sterimol/B1: 2.38033	Sterimol/B2: 4.98631	Sterimol/B3: 5.36302
Sterimol/B4: 7.34655	Sterimol/L: 14.084

Surface and Volume Properties
Accessible surface: 626.623	Positive charged surface: 321.807	Negative charged surface: 304.816	Volume: 364.5
Hydrophobic surface: 540.819	Hydrophilic surface: 85.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.