MMsINC Database Search


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MMsINC code: MMs01684885

Type: Neutral
Formula: C₂₀H₁₉NO₃S₃

SMILES:

S1CCCSC1c1ccc(OCC(OCc2sc3c(n2)cccc3)=O)cc1

InChI:

InChI=1/C20H19NO3S3/c22-19(24-12-18-21-16-4-1-2-5-17(16)27-18)13-23-15-8-6-14(7-9-15)20-25-10-3-11-26-20/h1-2,4-9,20H,3,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4113 kcal/mol

Physical Properties
Molecular Weight: 417.574 g/mol	logS: -6.31692	SlogP: 5.6491	Reactive groups: 1

Topological Properties
Globularity: 0.02728	Sterimol/B1: 2.43178	Sterimol/B2: 3.02404	Sterimol/B3: 4.81516
Sterimol/B4: 7.1205	Sterimol/L: 21.6365

Surface and Volume Properties
Accessible surface: 702.997	Positive charged surface: 400.807	Negative charged surface: 302.19	Volume: 371
Hydrophobic surface: 558.438	Hydrophilic surface: 144.559

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.