MMsINC Database Search


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MMsINC code: MMs01070083

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S₃

SMILES:

s1cccc1CNS(=O)(=O)c1cc2NC(=O)CCSc2cc1

InChI:

InChI=1/C14H14N2O3S3/c17-14-5-7-21-13-4-3-11(8-12(13)16-14)22(18,19)15-9-10-2-1-6-20-10/h1-4,6,8,15H,5,7,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.51 kcal/mol

Physical Properties
Molecular Weight: 354.475 g/mol	logS: -4.05168	SlogP: 2.9273	Reactive groups: 0

Topological Properties
Globularity: 0.0871426	Sterimol/B1: 2.91577	Sterimol/B2: 3.90716	Sterimol/B3: 5.56052
Sterimol/B4: 5.79681	Sterimol/L: 16.7098

Surface and Volume Properties
Accessible surface: 550.077	Positive charged surface: 265.612	Negative charged surface: 284.465	Volume: 292.75
Hydrophobic surface: 360.428	Hydrophilic surface: 189.649

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

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Ions/Tautomers related molecules: no related molecules available.