MMsINC Database Search


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MMsINC code: MMs02714549

Type: Neutral
Formula: C₁₆H₁₆N₄O₆S

SMILES:

S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(N2C(=O)CCC2=O)cc1

InChI:

InChI=1/C16H16N4O6S/c1-25-13-9-12(17-16(18-13)26-2)19-27(23,24)11-5-3-10(4-6-11)20-14(21)7-8-15(20)22/h3-6,9H,7-8H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1017 kcal/mol

Physical Properties
Molecular Weight: 392.392 g/mol	logS: -3.67069	SlogP: 0.948	Reactive groups: 0

Topological Properties
Globularity: 0.124509	Sterimol/B1: 2.50125	Sterimol/B2: 3.08312	Sterimol/B3: 5.68603
Sterimol/B4: 8.04979	Sterimol/L: 16.1898

Surface and Volume Properties
Accessible surface: 602.538	Positive charged surface: 379.462	Negative charged surface: 223.076	Volume: 324.375
Hydrophobic surface: 397.65	Hydrophilic surface: 204.888

Pharmacophoric Properties
Hydrogen bond donors: 1	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.