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IBS-ZINC04536437

MMsINC code: MMs01886743

Type: Neutral
Formula: C₄H₆N₂O₂S

SMILES:

S1CC(N=C1N)C(O)=O

InChI:

InChI=1/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.21548 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.17 g/mol	logS: -1.15639	SlogP: -0.4989	Reactive groups: 0

Topological Properties
Globularity: 0.0967895	Sterimol/B1: 2.30458	Sterimol/B2: 2.70703	Sterimol/B3: 3.24507
Sterimol/B4: 4.83285	Sterimol/L: 9.8131

Surface and Volume Properties
Accessible surface: 298.734	Positive charged surface: 180.44	Negative charged surface: 118.295	Volume: 117.25
Hydrophobic surface: 63.9924	Hydrophilic surface: 234.7416

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01886744
IBS-ZINC04536437