MMsINC Database Search


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MMsINC code: MMs01632799

Type: Neutral
Formula: C₁₈H₁₆N₄O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(ccc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C18H16N4O3S/c23-18(22-16-6-3-9-20-13-16)15-5-1-7-17(10-15)26(24,25)21-12-14-4-2-8-19-11-14/h1-11,13,21H,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3238 kcal/mol

Physical Properties
Molecular Weight: 368.417 g/mol	logS: -2.44447	SlogP: 2.4738	Reactive groups: 0

Topological Properties
Globularity: 0.0732343	Sterimol/B1: 2.09999	Sterimol/B2: 2.4841	Sterimol/B3: 6.16768
Sterimol/B4: 7.85302	Sterimol/L: 18.5576

Surface and Volume Properties
Accessible surface: 610.001	Positive charged surface: 376.278	Negative charged surface: 233.723	Volume: 327
Hydrophobic surface: 459.296	Hydrophilic surface: 150.705

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.