MMsINC Database Search


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MMsINC code: MMs03171431

Type: Neutral
Formula: C₂₀H₁₈ClN₃OS₂

SMILES:

Clc1cc(\N=C/2\S\C(=C\3/Sc4c(N/3CC)cccc4)\C(=O)N\2CC)ccc1

InChI:

InChI=1/C20H18ClN3OS2/c1-3-23-15-10-5-6-11-16(15)26-19(23)17-18(25)24(4-2)20(27-17)22-14-9-7-8-13(21)12-14/h5-12H,3-4H2,1-2H3/b19-17+,22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9021 kcal/mol

Physical Properties
Molecular Weight: 415.969 g/mol	logS: -6.9419	SlogP: 5.7241	Reactive groups: 0

Topological Properties
Globularity: 0.0554262	Sterimol/B1: 2.34239	Sterimol/B2: 4.17892	Sterimol/B3: 4.591
Sterimol/B4: 8.11475	Sterimol/L: 16.8556

Surface and Volume Properties
Accessible surface: 627.422	Positive charged surface: 337.652	Negative charged surface: 289.77	Volume: 367.875
Hydrophobic surface: 494.43	Hydrophilic surface: 132.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.