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MMsINC code: MMs02514733

Type: Ionized
Formula: C₁₀H₁₀N₅O₅S₃-

SMILES:

s1c(nnc1S(=O)([O-])=[NH])NC(=O)NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C10H11N5O5S3/c1-6-2-4-7(5-3-6)23(19,20)15-8(16)12-9-13-14-10(21-9)22(11,17)18/h2-5H,1H3,(H4,11,12,13,15,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.902 kcal/mol

Physical Properties
Molecular Weight: 376.418 g/mol	logS: -4.74001	SlogP: 0.32852	Reactive groups: 0

Topological Properties
Globularity: 0.0800519	Sterimol/B1: 2.2644	Sterimol/B2: 3.38792	Sterimol/B3: 4.16473
Sterimol/B4: 8.04585	Sterimol/L: 16.3207

Surface and Volume Properties
Accessible surface: 555.964	Positive charged surface: 212.486	Negative charged surface: 343.479	Volume: 276.375
Hydrophobic surface: 264.642	Hydrophilic surface: 291.322

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 3	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:

MMs02514732
NCID-ZINC06003006