MMsINC Database Search


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MMsINC code: MMs01509942

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂S

SMILES:

Clc1cc(NC(=O)C(SC2=Nc3c(cccc3)C(=O)N2CC=C)C)ccc1

InChI:

InChI=1/C20H18ClN3O2S/c1-3-11-24-19(26)16-9-4-5-10-17(16)23-20(24)27-13(2)18(25)22-15-8-6-7-14(21)12-15/h3-10,12-13H,1,11H2,2H3,(H,22,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1498 kcal/mol

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -6.68746	SlogP: 4.7297	Reactive groups: 0

Topological Properties
Globularity: 0.06097	Sterimol/B1: 2.43071	Sterimol/B2: 4.60171	Sterimol/B3: 6.29702
Sterimol/B4: 7.8476	Sterimol/L: 17.7599

Surface and Volume Properties
Accessible surface: 656.216	Positive charged surface: 335.594	Negative charged surface: 320.622	Volume: 361.125
Hydrophobic surface: 497.508	Hydrophilic surface: 158.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.