MMsINC Database Search


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MMsINC code: MMs00307247

Type: Neutral
Formula: C₂₁H₁₅ClN₂S

SMILES:

Clc1cc2c(nc(nc2SCc2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C21H15ClN2S/c22-17-11-12-19-18(13-17)21(25-14-15-7-3-1-4-8-15)24-20(23-19)16-9-5-2-6-10-16/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3402 kcal/mol

Physical Properties
Molecular Weight: 362.884 g/mol	logS: -8.65493	SlogP: 6.5089	Reactive groups: 0

Topological Properties
Globularity: 0.0477237	Sterimol/B1: 3.61748	Sterimol/B2: 3.61788	Sterimol/B3: 6.17281
Sterimol/B4: 8.82963	Sterimol/L: 15.9093

Surface and Volume Properties
Accessible surface: 618.045	Positive charged surface: 284.235	Negative charged surface: 323.56	Volume: 341.625
Hydrophobic surface: 559.559	Hydrophilic surface: 58.486

Pharmacophoric Properties
Hydrogen bond donors: 0	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.