MMsINC Database Search


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MMsINC code: MMs01346731

Type: Neutral
Formula: C₁₈H₁₆N₄O₆S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)COC(=O)CN2C=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C18H16N4O6S/c19-29(26,27)13-7-5-12(6-8-13)21-16(23)10-28-17(24)9-22-11-20-15-4-2-1-3-14(15)18(22)25/h1-8,11H,9-10H2,(H,21,23)(H2,19,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2335 kcal/mol

Physical Properties
Molecular Weight: 416.414 g/mol	logS: -4.61295	SlogP: 0.6315	Reactive groups: 1

Topological Properties
Globularity: 0.0299959	Sterimol/B1: 2.097	Sterimol/B2: 2.82777	Sterimol/B3: 4.73366
Sterimol/B4: 5.0913	Sterimol/L: 22.7264

Surface and Volume Properties
Accessible surface: 668.84	Positive charged surface: 377.38	Negative charged surface: 291.459	Volume: 348.625
Hydrophobic surface: 381.757	Hydrophilic surface: 287.083

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

MMs01346732
ENAMINE-ZINC03278640