MMsINC Database Search


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MMsINC code: MMs02560656

Type: Ionized
Formula: C₁₆H₁₅N₄O₅S-

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)\C=C\C(=O)[O-])cc1

InChI:

InChI=1/C16H16N4O5S/c1-10-9-14(18-11(2)17-10)20-26(24,25)13-5-3-12(4-6-13)19-15(21)7-8-16(22)23/h3-9H,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.82419 kcal/mol

Physical Properties
Molecular Weight: 375.385 g/mol	logS: -3.53072	SlogP: 0.13884	Reactive groups: 0

Topological Properties
Globularity: 0.0890909	Sterimol/B1: 2.554	Sterimol/B2: 2.94598	Sterimol/B3: 5.69542
Sterimol/B4: 7.82828	Sterimol/L: 18.4966

Surface and Volume Properties
Accessible surface: 608.269	Positive charged surface: 305.732	Negative charged surface: 302.537	Volume: 322.875
Hydrophobic surface: 338.338	Hydrophilic surface: 269.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 2	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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Parent related molecule:

MMs02560655
OTAVA-ZINC01314226