MMsINC Database Search


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MMsINC code: MMs02719166

Type: Neutral
Formula: C₁₇H₁₆N₄O₆S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC=C2C(OC(OC2=O)(C)C)=O)cc1

InChI:

InChI=1/C17H16N4O6S/c1-17(2)26-14(22)13(15(23)27-17)10-20-11-4-6-12(7-5-11)28(24,25)21-16-18-8-3-9-19-16/h3-10,20H,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2777 kcal/mol

Physical Properties
Molecular Weight: 404.403 g/mol	logS: -4.3055	SlogP: 1.4093	Reactive groups: 0

Topological Properties
Globularity: 0.0489407	Sterimol/B1: 3.33417	Sterimol/B2: 4.0494	Sterimol/B3: 4.80262
Sterimol/B4: 5.91339	Sterimol/L: 17.1668

Surface and Volume Properties
Accessible surface: 619.697	Positive charged surface: 336.574	Negative charged surface: 283.122	Volume: 336.75
Hydrophobic surface: 361.69	Hydrophilic surface: 258.007

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.