MMsINC Database Search


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MMsINC code: MMs00211838

Type: Neutral
Formula: C₁₈H₁₅IN₄O₃S

SMILES:

Ic1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C18H15IN4O3S/c1-12-10-11-20-18(21-12)23-27(25,26)14-8-6-13(7-9-14)22-17(24)15-4-2-3-5-16(15)19/h2-11H,1H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9106 kcal/mol

Physical Properties
Molecular Weight: 494.313 g/mol	logS: -5.82622	SlogP: 3.44272	Reactive groups: 0

Topological Properties
Globularity: 0.0632654	Sterimol/B1: 2.48541	Sterimol/B2: 2.51832	Sterimol/B3: 5.69275
Sterimol/B4: 8.15341	Sterimol/L: 17.9857

Surface and Volume Properties
Accessible surface: 642.365	Positive charged surface: 317.291	Negative charged surface: 325.074	Volume: 357.5
Hydrophobic surface: 511.198	Hydrophilic surface: 131.167

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.