MMsINC Database Search


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

MMsINC code: MMs02877777

Type: Ionized
Formula: C₉H₉N₂O₂S-

SMILES:

S1CC(NC1c1ncccc1)C(=O)[O-]

InChI:

InChI=1/C9H10N2O2S/c12-9(13)7-5-14-8(11-7)6-3-1-2-4-10-6/h1-4,7-8,11H,5H2,(H,12,13)/p-1/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0792 kcal/mol

Physical Properties
Molecular Weight: 209.249 g/mol	logS: -1.2979	SlogP: -0.3694	Reactive groups: 0

Topological Properties
Globularity: 0.116715	Sterimol/B1: 2.52965	Sterimol/B2: 3.96738	Sterimol/B3: 4.28109
Sterimol/B4: 4.71567	Sterimol/L: 12.4105

Surface and Volume Properties
Accessible surface: 391.233	Positive charged surface: 217.131	Negative charged surface: 174.102	Volume: 183
Hydrophobic surface: 230.342	Hydrophilic surface: 160.891

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:

MMs02877776
PUBCHEM-ZINC02159979