MMsINC Database Search


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MMsINC code: MMs01775918

Type: Neutral
Formula: C₂₁H₁₆ClN₃S₂

SMILES:

Clc1ccc(-n2c(nnc2SC\C=C\c2ccccc2)-c2sccc2)cc1

InChI:

InChI=1/C21H16ClN3S2/c22-17-10-12-18(13-11-17)25-20(19-9-5-14-26-19)23-24-21(25)27-15-4-8-16-6-2-1-3-7-16/h1-14H,15H2/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8818 kcal/mol

Physical Properties
Molecular Weight: 409.965 g/mol	logS: -8.64061	SlogP: 6.4547	Reactive groups: 0

Topological Properties
Globularity: 0.0446572	Sterimol/B1: 3.5729	Sterimol/B2: 3.68127	Sterimol/B3: 5.50723
Sterimol/B4: 6.7967	Sterimol/L: 19.9059

Surface and Volume Properties
Accessible surface: 678.219	Positive charged surface: 306.051	Negative charged surface: 372.168	Volume: 373.375
Hydrophobic surface: 594.924	Hydrophilic surface: 83.295

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.