MMsINC Database Search


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MMsINC code: MMs00217022

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)COc2ccccc2C)cc1

InChI:

InChI=1/C19H18N4O4S/c1-14-5-2-3-6-17(14)27-13-18(24)22-15-7-9-16(10-8-15)28(25,26)23-19-20-11-4-12-21-19/h2-12H,13H2,1H3,(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)=49.6395 kcal/mol

Physical Properties
Molecular Weight: 398.443 g/mol	logS: -4.7586	SlogP: 2.60332	Reactive groups: 0

Topological Properties
Globularity: 0.0232804	Sterimol/B1: 3.21339	Sterimol/B2: 3.21884	Sterimol/B3: 4.04069
Sterimol/B4: 6.88414	Sterimol/L: 20.1764

Surface and Volume Properties
Accessible surface: 652.732	Positive charged surface: 398.798	Negative charged surface: 253.934	Volume: 352.25
Hydrophobic surface: 490.535	Hydrophilic surface: 162.197

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.