MMsINC Database Search


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

PUBCHEM-ZINC06352500

MMsINC code: MMs03682066

Type: Ionized
Formula: C₂₂H₂₃N₂O₄S-

SMILES:

SC(Cc1ccccc1)C(=O)NCC(=O)N1C(CCC1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/p-1/t17-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3837 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.502 g/mol	logS: -5.22409	SlogP: 1.22137	Reactive groups: 1

Topological Properties
Globularity: 0.0522006	Sterimol/B1: 3.76765	Sterimol/B2: 3.86298	Sterimol/B3: 5.80263
Sterimol/B4: 7.03602	Sterimol/L: 17.4188

Surface and Volume Properties
Accessible surface: 695.137	Positive charged surface: 368.538	Negative charged surface: 326.6	Volume: 388.375
Hydrophobic surface: 506.8	Hydrophilic surface: 188.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03682065
PUBCHEM-ZINC06352500