MMsINC Database Search


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MMsINC code: MMs01269839

Type: Neutral
Formula: C₁₆H₁₆N₄O₄S₂

SMILES:

s1c2ncnc(OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c2cc1

InChI:

InChI=1/C16H16N4O4S2/c1-20(2)26(22,23)12-5-3-11(4-6-12)19-14(21)9-24-15-13-7-8-25-16(13)18-10-17-15/h3-8,10H,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2029 kcal/mol

Physical Properties
Molecular Weight: 392.46 g/mol	logS: -4.8243	SlogP: 1.9591	Reactive groups: 0

Topological Properties
Globularity: 0.0313569	Sterimol/B1: 3.25838	Sterimol/B2: 3.63835	Sterimol/B3: 4.33073
Sterimol/B4: 5.86203	Sterimol/L: 19.755

Surface and Volume Properties
Accessible surface: 626.007	Positive charged surface: 384.041	Negative charged surface: 237.349	Volume: 333.5
Hydrophobic surface: 445.93	Hydrophilic surface: 180.077

Pharmacophoric Properties
Hydrogen bond donors: 1	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.