MMsINC Database Search


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MMsINC code: MMs00377634

Type: Neutral
Formula: C₁₈H₁₆ClN₃OS

SMILES:

Clc1ccccc1CNc1ncccc1C(=O)NCc1sccc1

InChI:

InChI=1/C18H16ClN3OS/c19-16-8-2-1-5-13(16)11-21-17-15(7-3-9-20-17)18(23)22-12-14-6-4-10-24-14/h1-10H,11-12H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8465 kcal/mol

Physical Properties
Molecular Weight: 357.865 g/mol	logS: -4.45735	SlogP: 4.8714	Reactive groups: 0

Topological Properties
Globularity: 0.0602392	Sterimol/B1: 2.76506	Sterimol/B2: 3.28493	Sterimol/B3: 5.82368
Sterimol/B4: 8.31147	Sterimol/L: 16.777

Surface and Volume Properties
Accessible surface: 623.141	Positive charged surface: 325.801	Negative charged surface: 297.34	Volume: 326.375
Hydrophobic surface: 564.297	Hydrophilic surface: 58.844

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.