MMsINC Database Search


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MMsINC code: MMs01344585

Type: Neutral
Formula: C₁₉H₁₉N₅O₅S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2)cc1

InChI:

InChI=1/C19H19N5O5S2/c1-24(2)31(28,29)17-6-3-5-14(13-17)18(25)22-15-7-9-16(10-8-15)30(26,27)23-19-20-11-4-12-21-19/h3-13H,1-2H3,(H,22,25)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.227 kcal/mol

Physical Properties
Molecular Weight: 461.523 g/mol	logS: -4.43487	SlogP: 1.78	Reactive groups: 0

Topological Properties
Globularity: 0.0446634	Sterimol/B1: 3.01072	Sterimol/B2: 3.28813	Sterimol/B3: 5.04893
Sterimol/B4: 7.28584	Sterimol/L: 20.2801

Surface and Volume Properties
Accessible surface: 691.014	Positive charged surface: 416.259	Negative charged surface: 274.755	Volume: 387.875
Hydrophobic surface: 484.151	Hydrophilic surface: 206.863

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: 0

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Ions/Tautomers related molecules: no related molecules available.