MMsINC Database Search


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MMsINC code: MMs01325655

Type: Neutral
Formula: C₁₆H₁₅N₃O₄S₃

SMILES:

s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)Nc2sccn2)cc1

InChI:

InChI=1/C16H15N3O4S3/c1-19(26(21,22)15-3-2-9-24-15)12-4-6-13(7-5-12)23-11-14(20)18-16-17-8-10-25-16/h2-10H,11H2,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.936 kcal/mol

Physical Properties
Molecular Weight: 409.511 g/mol	logS: -4.60549	SlogP: 3.0472	Reactive groups: 0

Topological Properties
Globularity: 0.025034	Sterimol/B1: 2.57072	Sterimol/B2: 2.69015	Sterimol/B3: 4.57881
Sterimol/B4: 7.94287	Sterimol/L: 19.4077

Surface and Volume Properties
Accessible surface: 625.222	Positive charged surface: 323.499	Negative charged surface: 301.723	Volume: 335.75
Hydrophobic surface: 481.375	Hydrophilic surface: 143.847

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.