MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01118087

Type: Neutral
Formula: C₉H₁₀N₂O₃S

SMILES:

S1C2N(C(=O)C2N)C(C(O)=O)=C(C1)C=C

InChI:

InChI=1/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/t5-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8034 kcal/mol

Physical Properties
Molecular Weight: 226.256 g/mol	logS: -1.90525	SlogP: -0.2465	Reactive groups: 0

Topological Properties
Globularity: 0.106975	Sterimol/B1: 3.04008	Sterimol/B2: 3.24853	Sterimol/B3: 3.5448
Sterimol/B4: 5.35861	Sterimol/L: 11.7005

Surface and Volume Properties
Accessible surface: 393.972	Positive charged surface: 208.245	Negative charged surface: 144.587	Volume: 191.875
Hydrophobic surface: 139.86	Hydrophilic surface: 254.112

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01118088
CHEMSTAR-ZINC04554513