MMsINC Database Search


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MMsINC code: MMs02009921

Type: Neutral
Formula: C₂₀H₂₀ClFN₄OS

SMILES:

Clc1cc(-n2c(nnc2SCCCC)CNC(=O)c2cc(F)ccc2)ccc1

InChI:

InChI=1/C20H20ClFN4OS/c1-2-3-10-28-20-25-24-18(26(20)17-9-5-7-15(21)12-17)13-23-19(27)14-6-4-8-16(22)11-14/h4-9,11-12H,2-3,10,13H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2484 kcal/mol

Physical Properties
Molecular Weight: 418.924 g/mol	logS: -7.14371	SlogP: 5.1484	Reactive groups: 0

Topological Properties
Globularity: 0.0814103	Sterimol/B1: 3.1684	Sterimol/B2: 4.0429	Sterimol/B3: 5.32607
Sterimol/B4: 8.08423	Sterimol/L: 19.7425

Surface and Volume Properties
Accessible surface: 691.624	Positive charged surface: 358.495	Negative charged surface: 333.129	Volume: 376.75
Hydrophobic surface: 553.865	Hydrophilic surface: 137.759

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.