MMsINC Database Search


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

MMsINC code: MMs00456582

Type: Ionized
Formula: C₉H₁₁N₂O₄S-

SMILES:

S1CC(N(C1)C(=O)C1NC(=O)CC1)C(=O)[O-]

InChI:

InChI=1/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/p-1/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8772 kcal/mol

Physical Properties
Molecular Weight: 243.263 g/mol	logS: -1.16473	SlogP: -2.0836	Reactive groups: 0

Topological Properties
Globularity: 0.146743	Sterimol/B1: 3.03141	Sterimol/B2: 3.59889	Sterimol/B3: 3.95815
Sterimol/B4: 4.58481	Sterimol/L: 12.41

Surface and Volume Properties
Accessible surface: 407.798	Positive charged surface: 221.509	Negative charged surface: 186.289	Volume: 201.75
Hydrophobic surface: 168.728	Hydrophilic surface: 239.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00456581
AURORAFEINCHEMIE-ZINC03781245