MMsINC Database Search


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MMsINC code: MMs02317450

Type: Ionized
Formula: C₅H₄N₃O₂S-

SMILES:

S=C1NC(=CC(=N1)N)C(=O)[O-]

InChI:

InChI=1/C5H5N3O2S/c6-3-1-2(4(9)10)7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.34467 kcal/mol

Physical Properties
Molecular Weight: 170.172 g/mol	logS: -2.40386	SlogP: -2.1345	Reactive groups: 0

Topological Properties
Globularity: 9.59435e-09	Sterimol/B1: 2.33277	Sterimol/B2: 2.33323	Sterimol/B3: 3.27228
Sterimol/B4: 6.78549	Sterimol/L: 9.90068

Surface and Volume Properties
Accessible surface: 317.31	Positive charged surface: 130.324	Negative charged surface: 186.985	Volume: 135.125
Hydrophobic surface: 35.7565	Hydrophilic surface: 281.5535

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

MMs02317449
NCID-ZINC01683924