MMsINC Database Search


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MMsINC code: MMs02157215

Type: Neutral
Formula: C₂₀H₁₄ClN₃S₂

SMILES:

Clc1ccc(cc1)CSc1nc(ccn1)-c1nc(sc1)-c1ccccc1

InChI:

InChI=1/C20H14ClN3S2/c21-16-8-6-14(7-9-16)12-26-20-22-11-10-17(24-20)18-13-25-19(23-18)15-4-2-1-3-5-15/h1-11,13H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2784 kcal/mol

Physical Properties
Molecular Weight: 395.938 g/mol	logS: -8.33234	SlogP: 6.4792	Reactive groups: 0

Topological Properties
Globularity: 0.0196414	Sterimol/B1: 3.61739	Sterimol/B2: 3.61895	Sterimol/B3: 4.36091
Sterimol/B4: 5.14425	Sterimol/L: 22.7388

Surface and Volume Properties
Accessible surface: 664.816	Positive charged surface: 314.667	Negative charged surface: 350.149	Volume: 359.625
Hydrophobic surface: 587.696	Hydrophilic surface: 77.12

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.