MMsINC Database Search


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MMsINC code: MMs01546605

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1cc(N2C(=O)c3c(N=C2SCC(=O)NCC(C)C)cccc3)ccc1

InChI:

InChI=1/C20H20ClN3O2S/c1-13(2)11-22-18(25)12-27-20-23-17-9-4-3-8-16(17)19(26)24(20)15-7-5-6-14(21)10-15/h3-10,13H,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3201 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.59477	SlogP: 4.4933	Reactive groups: 0

Topological Properties
Globularity: 0.0460735	Sterimol/B1: 4.08757	Sterimol/B2: 4.25389	Sterimol/B3: 6.55997
Sterimol/B4: 7.63187	Sterimol/L: 16.885

Surface and Volume Properties
Accessible surface: 682.068	Positive charged surface: 381.826	Negative charged surface: 300.242	Volume: 366.875
Hydrophobic surface: 538.512	Hydrophilic surface: 143.556

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