MMsINC Database Search


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MMsINC code: MMs00858816

Type: Neutral
Formula: C₁₈H₁₆N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C18H16N4O3S/c1-13-5-2-3-6-16(13)17(23)21-14-7-9-15(10-8-14)26(24,25)22-18-19-11-4-12-20-18/h2-12H,1H3,(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)=45.4128 kcal/mol

Physical Properties
Molecular Weight: 368.417 g/mol	logS: -4.99523	SlogP: 2.83812	Reactive groups: 0

Topological Properties
Globularity: 0.0350819	Sterimol/B1: 3.208	Sterimol/B2: 3.51814	Sterimol/B3: 3.6852
Sterimol/B4: 6.83534	Sterimol/L: 17.5422

Surface and Volume Properties
Accessible surface: 593.46	Positive charged surface: 348.564	Negative charged surface: 244.896	Volume: 324.375
Hydrophobic surface: 453.405	Hydrophilic surface: 140.055

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.