MMsINC Database Search


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MMsINC code: MMs02310277

Type: Ionized
Formula: C₄H₄N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])C1=CNC(=O)NC1=O

InChI:

InChI=1/C4H5N3O4S/c5-12(10,11)2-1-6-4(9)7-3(2)8/h1H,(H4,5,6,7,8,9,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.6852 kcal/mol

Physical Properties
Molecular Weight: 190.159 g/mol	logS: -0.70008	SlogP: -1.7201	Reactive groups: 0

Topological Properties
Globularity: 0.0731512	Sterimol/B1: 2.49854	Sterimol/B2: 3.18541	Sterimol/B3: 3.26524
Sterimol/B4: 5.20823	Sterimol/L: 10.159

Surface and Volume Properties
Accessible surface: 313.195	Positive charged surface: 119.591	Negative charged surface: 193.604	Volume: 130.375
Hydrophobic surface: 53.3846	Hydrophilic surface: 259.8104

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs02310276
NCID-ZINC01674860