MMsINC Database Search


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MMsINC code: MMs02257337

Type: Neutral
Formula: C₁₈H₁₂N₂O₄S₄

SMILES:

s1c2c(nc1SC(OCCOC(Sc1sc3c(n1)cccc3)=O)=O)cccc2

InChI:

InChI=1/C18H12N2O4S4/c21-17(27-15-19-11-5-1-3-7-13(11)25-15)23-9-10-24-18(22)28-16-20-12-6-2-4-8-14(12)26-16/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1143 kcal/mol

Physical Properties
Molecular Weight: 448.568 g/mol	logS: -8.72398	SlogP: 6.0636	Reactive groups: 0

Topological Properties
Globularity: 0.0117277	Sterimol/B1: 2.93294	Sterimol/B2: 3.16827	Sterimol/B3: 3.47211
Sterimol/B4: 5.20357	Sterimol/L: 24.4142

Surface and Volume Properties
Accessible surface: 699.949	Positive charged surface: 333.362	Negative charged surface: 366.587	Volume: 361.5
Hydrophobic surface: 573.179	Hydrophilic surface: 126.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.