MMsINC Database Search


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MMsINC code: MMs01286785

Type: Neutral
Formula: C₁₇H₁₆N₄O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cccnc2OCC)cc1

InChI:

InChI=1/C17H16N4O4S2/c1-2-25-16-14(4-3-9-18-16)15(22)20-12-5-7-13(8-6-12)27(23,24)21-17-19-10-11-26-17/h3-11H,2H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2622 kcal/mol

Physical Properties
Molecular Weight: 404.471 g/mol	logS: -3.91879	SlogP: 2.9899	Reactive groups: 0

Topological Properties
Globularity: 0.11332	Sterimol/B1: 2.16283	Sterimol/B2: 3.73092	Sterimol/B3: 6.0195
Sterimol/B4: 8.31116	Sterimol/L: 16.1687

Surface and Volume Properties
Accessible surface: 634.469	Positive charged surface: 392.571	Negative charged surface: 241.899	Volume: 336.75
Hydrophobic surface: 448.319	Hydrophilic surface: 186.15

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.