MMsINC Database Search


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MMsINC code: MMs02315488

Type: Neutral
Formula: C₂₁H₁₄N₂OS₄

SMILES:

s1c2c(nc1SC(Sc1sc3c(n1)cccc3)c1ccccc1O)cccc2

InChI:

InChI=1/C21H14N2OS4/c24-16-10-4-1-7-13(16)19(27-20-22-14-8-2-5-11-17(14)25-20)28-21-23-15-9-3-6-12-18(15)26-21/h1-12,19,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.69 kcal/mol

Physical Properties
Molecular Weight: 438.62 g/mol	logS: -9.0824	SlogP: 7.2903	Reactive groups: 0

Topological Properties
Globularity: 0.115047	Sterimol/B1: 2.64295	Sterimol/B2: 2.78971	Sterimol/B3: 5.0573
Sterimol/B4: 9.49209	Sterimol/L: 15.7743

Surface and Volume Properties
Accessible surface: 648.99	Positive charged surface: 326.077	Negative charged surface: 322.913	Volume: 374
Hydrophobic surface: 520.697	Hydrophilic surface: 128.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.