MMsINC Database Search


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MMsINC code: MMs00859731

Type: Neutral
Formula: C₁₉H₁₈N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C19H18N4O5S/c1-27-16-6-4-3-5-15(16)19(24)22-13-7-9-14(10-8-13)29(25,26)23-17-11-18(28-2)21-12-20-17/h3-12H,1-2H3,(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)=62.5275 kcal/mol

Physical Properties
Molecular Weight: 414.442 g/mol	logS: -4.64285	SlogP: 2.5469	Reactive groups: 0

Topological Properties
Globularity: 0.0409771	Sterimol/B1: 2.58291	Sterimol/B2: 4.31515	Sterimol/B3: 4.76456
Sterimol/B4: 7.11764	Sterimol/L: 18.7904

Surface and Volume Properties
Accessible surface: 662.253	Positive charged surface: 435.443	Negative charged surface: 226.81	Volume: 359.25
Hydrophobic surface: 483.894	Hydrophilic surface: 178.359

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.