MMsINC Database Search


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

MMsINC code: MMs02811735

Type: Neutral
Formula: C₉H₁₀N₂O₃S

SMILES:

SCC(NC(=O)c1cccnc1)C(O)=O

InChI:

InChI=1/C9H10N2O3S/c12-8(6-2-1-3-10-4-6)11-7(5-15)9(13)14/h1-4,7,15H,5H2,(H,11,12)(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0566 kcal/mol

Physical Properties
Molecular Weight: 226.256 g/mol	logS: -1.25717	SlogP: 0.1944	Reactive groups: 1

Topological Properties
Globularity: 0.0707097	Sterimol/B1: 2.61393	Sterimol/B2: 3.42092	Sterimol/B3: 4.29749
Sterimol/B4: 4.48905	Sterimol/L: 12.8236

Surface and Volume Properties
Accessible surface: 414.597	Positive charged surface: 263.994	Negative charged surface: 150.602	Volume: 196.5
Hydrophobic surface: 243.224	Hydrophilic surface: 171.373

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02811736
PUBCHEM-ZINC01477260