MMsINC Database Search


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MMsINC code: MMs01021309

Type: Neutral
Formula: C₂₁H₁₆ClN₃OS

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)NCc2ncccc2)cccc3)cc1

InChI:

InChI=1/C21H16ClN3OS/c22-14-8-10-16(11-9-14)27-20-17-6-1-2-7-18(17)25-19(20)21(26)24-13-15-5-3-4-12-23-15/h1-12,25H,13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1227 kcal/mol

Physical Properties
Molecular Weight: 393.898 g/mol	logS: -6.21606	SlogP: 5.5639	Reactive groups: 0

Topological Properties
Globularity: 0.103081	Sterimol/B1: 3.13571	Sterimol/B2: 4.1671	Sterimol/B3: 4.68414
Sterimol/B4: 9.99214	Sterimol/L: 15.4358

Surface and Volume Properties
Accessible surface: 653.298	Positive charged surface: 332.639	Negative charged surface: 317.611	Volume: 356.625
Hydrophobic surface: 582.764	Hydrophilic surface: 70.534

Pharmacophoric Properties
Hydrogen bond donors: 2	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.