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MMsINC code: MMs00741596

Type: Neutral
Formula: C₁₀H₁₁N₅O₅S

SMILES:

S(CC(O)=O)c1nc2N(C)C(=O)NC(=O)c2n1CC(=O)N

InChI:

InChI=1/C10H11N5O5S/c1-14-7-6(8(19)13-9(14)20)15(2-4(11)16)10(12-7)21-3-5(17)18/h2-3H2,1H3,(H2,11,16)(H,17,18)(H,13,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.9055 kcal/mol

Physical Properties
Molecular Weight: 313.294 g/mol	logS: -2.69186	SlogP: -0.8889	Reactive groups: 0

Topological Properties
Globularity: 0.0555965	Sterimol/B1: 2.17078	Sterimol/B2: 3.06787	Sterimol/B3: 3.10021
Sterimol/B4: 9.92889	Sterimol/L: 13.7582

Surface and Volume Properties
Accessible surface: 497.185	Positive charged surface: 323.875	Negative charged surface: 173.31	Volume: 248.125
Hydrophobic surface: 139.982	Hydrophilic surface: 357.203

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00741597
CHEMBRIDGE-ZINC02922855