MMsINC Database Search


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MMsINC code: MMs03145817

Type: Neutral
Formula: C₁₁H₁₃N₃O₃S₃

SMILES:

s1c(nnc1SCCOC)NS(=O)(=O)c1ccccc1

InChI:

InChI=1/C11H13N3O3S3/c1-17-7-8-18-11-13-12-10(19-11)14-20(15,16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5392 kcal/mol

Physical Properties
Molecular Weight: 331.441 g/mol	logS: -4.75071	SlogP: 2.0774	Reactive groups: 0

Topological Properties
Globularity: 0.041018	Sterimol/B1: 3.6987	Sterimol/B2: 3.74301	Sterimol/B3: 4.09574
Sterimol/B4: 6.02182	Sterimol/L: 16.106

Surface and Volume Properties
Accessible surface: 546.522	Positive charged surface: 299.913	Negative charged surface: 246.61	Volume: 273.5
Hydrophobic surface: 381.387	Hydrophilic surface: 165.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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.