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PUBCHEM-ZINC05157181

MMsINC code: MMs03213638

Type: Neutral
Formula: C₄H₆N₂O₃S

SMILES:

S1CC(N(N=O)C1)C(O)=O

InChI:

InChI=1/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3716 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.169 g/mol	logS: -0.63289	SlogP: 0.1273	Reactive groups: 0

Topological Properties
Globularity: 0.176823	Sterimol/B1: 2.61304	Sterimol/B2: 2.99032	Sterimol/B3: 3.01062
Sterimol/B4: 5.58625	Sterimol/L: 9.07607

Surface and Volume Properties
Accessible surface: 305.676	Positive charged surface: 149.944	Negative charged surface: 155.732	Volume: 124.5
Hydrophobic surface: 156.548	Hydrophilic surface: 149.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03213639
PUBCHEM-ZINC05157181