MMsINC Database Search


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

MMsINC code: MMs01118089

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)=90.5276 kcal/mol

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

Topological Properties
Globularity: 0.0681253	Sterimol/B1: 2.28459	Sterimol/B2: 3.4461	Sterimol/B3: 3.62451
Sterimol/B4: 5.36437	Sterimol/L: 12.3088

Surface and Volume Properties
Accessible surface: 394.518	Positive charged surface: 209.022	Negative charged surface: 152.392	Volume: 192.125
Hydrophobic surface: 130.297	Hydrophilic surface: 264.221

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

MMs01118090
CHEMSTAR-ZINC04554514