MMsINC Database Search


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MMsINC code: MMs00204585

Type: Neutral
Formula: C₂₀H₂₂ClN₅OS

SMILES:

Clc1ccccc1NCc1nnc(SCC(=O)NCc2ccccc2)n1CC

InChI:

InChI=1/C20H22ClN5OS/c1-2-26-18(13-22-17-11-7-6-10-16(17)21)24-25-20(26)28-14-19(27)23-12-15-8-4-3-5-9-15/h3-11,22H,2,12-14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.932 kcal/mol

Physical Properties
Molecular Weight: 415.949 g/mol	logS: -5.89868	SlogP: 4.7712	Reactive groups: 0

Topological Properties
Globularity: 0.032949	Sterimol/B1: 2.2365	Sterimol/B2: 3.70458	Sterimol/B3: 4.05825
Sterimol/B4: 8.18285	Sterimol/L: 22.7417

Surface and Volume Properties
Accessible surface: 719.444	Positive charged surface: 396.392	Negative charged surface: 323.052	Volume: 388.875
Hydrophobic surface: 562.71	Hydrophilic surface: 156.734

Pharmacophoric Properties
Hydrogen bond donors: 2	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.