MMsINC Database Search


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MMsINC code: MMs01605469

Type: Neutral
Formula: C₂₀H₂₁ClN₄OS

SMILES:

Clc1cc2[nH]c(SCC(=O)N3CCC(CC3)Cc3ccccc3)nc2nc1

InChI:

InChI=1/C20H21ClN4OS/c21-16-11-17-19(22-12-16)24-20(23-17)27-13-18(26)25-8-6-15(7-9-25)10-14-4-2-1-3-5-14/h1-5,11-12,15H,6-10,13H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3122 kcal/mol

Physical Properties
Molecular Weight: 400.934 g/mol	logS: -6.97904	SlogP: 4.18467	Reactive groups: 0

Topological Properties
Globularity: 0.0292867	Sterimol/B1: 2.45802	Sterimol/B2: 2.94032	Sterimol/B3: 3.83096
Sterimol/B4: 8.78636	Sterimol/L: 19.8981

Surface and Volume Properties
Accessible surface: 674.261	Positive charged surface: 396.032	Negative charged surface: 278.229	Volume: 365.875
Hydrophobic surface: 527.925	Hydrophilic surface: 146.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.