MMsINC Database Search


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MMsINC code: MMs01238608

Type: Neutral
Formula: C₁₇H₁₃IN₄O₃S

SMILES:

Ic1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C17H13IN4O3S/c18-13-4-1-3-12(11-13)16(23)21-14-5-7-15(8-6-14)26(24,25)22-17-19-9-2-10-20-17/h1-11H,(H,21,23)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6005 kcal/mol

Physical Properties
Molecular Weight: 480.286 g/mol	logS: -5.51283	SlogP: 3.1343	Reactive groups: 0

Topological Properties
Globularity: 0.0333781	Sterimol/B1: 2.94866	Sterimol/B2: 4.12884	Sterimol/B3: 4.88138
Sterimol/B4: 6.64125	Sterimol/L: 17.6798

Surface and Volume Properties
Accessible surface: 619.1	Positive charged surface: 290.971	Negative charged surface: 328.129	Volume: 339.125
Hydrophobic surface: 469.56	Hydrophilic surface: 149.54

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.