MMsINC Database Search


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MMsINC code: MMs01174163

Type: Neutral
Formula: C₂₀H₂₅ClN₄OS

SMILES:

Clc1nc(SCC(=O)Nc2ccc(cc2)C)nc(N(C)C2CCCCC2)c1

InChI:

InChI=1/C20H25ClN4OS/c1-14-8-10-15(11-9-14)22-19(26)13-27-20-23-17(21)12-18(24-20)25(2)16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7068 kcal/mol

Physical Properties
Molecular Weight: 404.966 g/mol	logS: -7.13659	SlogP: 4.93812	Reactive groups: 0

Topological Properties
Globularity: 0.0267984	Sterimol/B1: 3.43606	Sterimol/B2: 3.48616	Sterimol/B3: 3.91984
Sterimol/B4: 8.88531	Sterimol/L: 20.2356

Surface and Volume Properties
Accessible surface: 702.301	Positive charged surface: 435.387	Negative charged surface: 266.914	Volume: 383.125
Hydrophobic surface: 592.144	Hydrophilic surface: 110.157

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.