MMsINC Database Search


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MMsINC code: MMs02561563

Type: Neutral
Formula: C₁₉H₁₃N₃O₅S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C=2Oc3c(cccc3)C(=O)C=2)cc1

InChI:

InChI=1/C19H13N3O5S2/c23-15-11-17(27-16-4-2-1-3-14(15)16)18(24)21-12-5-7-13(8-6-12)29(25,26)22-19-20-9-10-28-19/h1-11H,(H,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9565 kcal/mol

Physical Properties
Molecular Weight: 427.461 g/mol	logS: -5.91023	SlogP: 3.0416	Reactive groups: 1

Topological Properties
Globularity: 0.0230083	Sterimol/B1: 3.78853	Sterimol/B2: 3.8192	Sterimol/B3: 4.11397
Sterimol/B4: 6.35352	Sterimol/L: 18.7332

Surface and Volume Properties
Accessible surface: 645.303	Positive charged surface: 314.374	Negative charged surface: 330.93	Volume: 351.625
Hydrophobic surface: 461.369	Hydrophilic surface: 183.934

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.