MMsINC Database Search


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MMsINC code: MMs00217025

Type: Neutral
Formula: C₁₉H₁₈N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)COc2ccccc2OC)cc1

InChI:

InChI=1/C19H18N4O5S/c1-27-16-5-2-3-6-17(16)28-13-18(24)22-14-7-9-15(10-8-14)29(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)=65.8601 kcal/mol

Physical Properties
Molecular Weight: 414.442 g/mol	logS: -4.64851	SlogP: 2.3035	Reactive groups: 0

Topological Properties
Globularity: 0.0215456	Sterimol/B1: 2.90065	Sterimol/B2: 3.25482	Sterimol/B3: 4.06455
Sterimol/B4: 7.45204	Sterimol/L: 20.1605

Surface and Volume Properties
Accessible surface: 674.259	Positive charged surface: 432.139	Negative charged surface: 242.12	Volume: 361.5
Hydrophobic surface: 499.089	Hydrophilic surface: 175.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.