MMsINC Database Search


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MMsINC code: MMs03477924

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S₃

SMILES:

s1c2c(nc1SCCCS(=O)(=O)Nc1cc(O)ccc1)cccc2

InChI:

InChI=1/C16H16N2O3S3/c19-13-6-3-5-12(11-13)18-24(20,21)10-4-9-22-16-17-14-7-1-2-8-15(14)23-16/h1-3,5-8,11,18-19H,4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9556 kcal/mol

Physical Properties
Molecular Weight: 380.513 g/mol	logS: -5.16527	SlogP: 3.926	Reactive groups: 0

Topological Properties
Globularity: 0.0464647	Sterimol/B1: 3.75411	Sterimol/B2: 4.11994	Sterimol/B3: 4.42214
Sterimol/B4: 5.93143	Sterimol/L: 17.8921

Surface and Volume Properties
Accessible surface: 623.643	Positive charged surface: 318.991	Negative charged surface: 304.652	Volume: 325.875
Hydrophobic surface: 418.626	Hydrophilic surface: 205.017

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.