MMsINC Database Search


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MMsINC code: MMs00170164

Type: Neutral
Formula: C₁₈H₁₆N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C18H16N4O4S/c1-26-15-7-3-13(4-8-15)17(23)21-14-5-9-16(10-6-14)27(24,25)22-18-19-11-2-12-20-18/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)=46.5995 kcal/mol

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

Topological Properties
Globularity: 0.0264859	Sterimol/B1: 3.15997	Sterimol/B2: 3.61017	Sterimol/B3: 3.87435
Sterimol/B4: 6.96655	Sterimol/L: 19.1261

Surface and Volume Properties
Accessible surface: 617.629	Positive charged surface: 379.183	Negative charged surface: 238.445	Volume: 335.125
Hydrophobic surface: 455.012	Hydrophilic surface: 162.617

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.