MMsINC Database Search


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MMsINC code: MMs00170165

Type: Neutral
Formula: C₁₈H₁₆N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C18H16N4O4S/c1-26-16-6-3-2-5-15(16)17(23)21-13-7-9-14(10-8-13)27(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)=53.5239 kcal/mol

Physical Properties
Molecular Weight: 384.416 g/mol	logS: -4.57169	SlogP: 2.5383	Reactive groups: 0

Topological Properties
Globularity: 0.0297163	Sterimol/B1: 3.11243	Sterimol/B2: 3.25849	Sterimol/B3: 4.13191
Sterimol/B4: 7.36822	Sterimol/L: 17.6411

Surface and Volume Properties
Accessible surface: 613.088	Positive charged surface: 386.044	Negative charged surface: 227.044	Volume: 334.375
Hydrophobic surface: 461.083	Hydrophilic surface: 152.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.