MMsINC Database Search


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MMsINC code: MMs01658905

Type: Neutral
Formula: C₁₆H₁₄N₄O₃S₃

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CSc2ccncc2)cc1

InChI:

InChI=1/C16H14N4O3S3/c21-15(11-25-13-5-7-17-8-6-13)19-12-1-3-14(4-2-12)26(22,23)20-16-18-9-10-24-16/h1-10H,11H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4257 kcal/mol

Physical Properties
Molecular Weight: 406.511 g/mol	logS: -4.27778	SlogP: 3.0697	Reactive groups: 0

Topological Properties
Globularity: 0.0286765	Sterimol/B1: 3.07513	Sterimol/B2: 3.82387	Sterimol/B3: 3.85335
Sterimol/B4: 6.34228	Sterimol/L: 19.5073

Surface and Volume Properties
Accessible surface: 620.553	Positive charged surface: 354.153	Negative charged surface: 266.4	Volume: 335.5
Hydrophobic surface: 417.169	Hydrophilic surface: 203.384

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.