MMsINC Database Search


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MMsINC code: MMs02157214

Type: Neutral
Formula: C₂₀H₁₄ClN₃S₂

SMILES:

Clc1ccccc1CSc1nc(ccn1)-c1nc(sc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6613 kcal/mol

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

Topological Properties
Globularity: 0.021994	Sterimol/B1: 3.64336	Sterimol/B2: 4.33654	Sterimol/B3: 4.71877
Sterimol/B4: 5.15685	Sterimol/L: 21.5558

Surface and Volume Properties
Accessible surface: 653.477	Positive charged surface: 314.361	Negative charged surface: 339.116	Volume: 355.375
Hydrophobic surface: 579.865	Hydrophilic surface: 73.612

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.