MMsINC Database Search


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MMsINC code: MMs02355329

Type: Neutral
Formula: C₁₅H₈N₂S₅

SMILES:

s1c2c(nc1SC(Sc1sc3c(n1)cccc3)=S)cccc2

InChI:

InChI=1/C15H8N2S5/c18-15(21-13-16-9-5-1-3-7-11(9)19-13)22-14-17-10-6-2-4-8-12(10)20-14/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9693 kcal/mol

Physical Properties
Molecular Weight: 376.573 g/mol	logS: -9.49227	SlogP: 6.0753	Reactive groups: 0

Topological Properties
Globularity: 0.05627	Sterimol/B1: 2.72264	Sterimol/B2: 3.20344	Sterimol/B3: 4.52654
Sterimol/B4: 7.0896	Sterimol/L: 16.5315

Surface and Volume Properties
Accessible surface: 571.316	Positive charged surface: 211.865	Negative charged surface: 359.45	Volume: 305.625
Hydrophobic surface: 486.899	Hydrophilic surface: 84.417

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.