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IBS-ZINC04862966

MMsINC code: MMs01902570

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.20173 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: 0.0968274	Sterimol/B1: 2.30393	Sterimol/B2: 2.70718	Sterimol/B3: 3.24481
Sterimol/B4: 4.83411	Sterimol/L: 9.8125

Surface and Volume Properties
Accessible surface: 297.17	Positive charged surface: 179.244	Negative charged surface: 117.926	Volume: 117.25
Hydrophobic surface: 63.7417	Hydrophilic surface: 233.4283

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

MMs01902571
IBS-ZINC04862966