MMsINC Database Search


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MMsINC code: MMs03453284

Type: Neutral
Formula: C₂₁H₁₆ClN₃OS

SMILES:

Clc1cc2c([nH]c(C(=O)NCc3ncccc3)c2Sc2ccccc2)cc1

InChI:

InChI=1/C21H16ClN3OS/c22-14-9-10-18-17(12-14)20(27-16-7-2-1-3-8-16)19(25-18)21(26)24-13-15-6-4-5-11-23-15/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)=66.1604 kcal/mol

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

Topological Properties
Globularity: 0.0985078	Sterimol/B1: 2.77047	Sterimol/B2: 2.78859	Sterimol/B3: 5.57308
Sterimol/B4: 10.0474	Sterimol/L: 16.6261

Surface and Volume Properties
Accessible surface: 654.626	Positive charged surface: 331.177	Negative charged surface: 320.206	Volume: 359
Hydrophobic surface: 584.153	Hydrophilic surface: 70.473

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.