MMsINC Database Search


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MMsINC code: MMs01015499

Type: Neutral
Formula: C₂₁H₂₃ClN₄OS

SMILES:

Clc1cc(ccc1)CSc1nc2c(n1CC(=O)N1CCCCCC1)cncc2

InChI:

InChI=1/C21H23ClN4OS/c22-17-7-5-6-16(12-17)15-28-21-24-18-8-9-23-13-19(18)26(21)14-20(27)25-10-3-1-2-4-11-25/h5-9,12-13H,1-4,10-11,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1675 kcal/mol

Physical Properties
Molecular Weight: 414.961 g/mol	logS: -5.58828	SlogP: 5.3124	Reactive groups: 0

Topological Properties
Globularity: 0.131834	Sterimol/B1: 2.73967	Sterimol/B2: 3.82748	Sterimol/B3: 5.70994
Sterimol/B4: 10.5455	Sterimol/L: 14.1219

Surface and Volume Properties
Accessible surface: 677.301	Positive charged surface: 430.349	Negative charged surface: 246.952	Volume: 388.375
Hydrophobic surface: 598.51	Hydrophilic surface: 78.791

Pharmacophoric Properties
Hydrogen bond donors: 0	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.