MMsINC Database Search


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

PUBCHEM-ZINC06580513

MMsINC code: MMs03807086

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)=92.1652 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: 0.0578877	Sterimol/B1: 3.93446	Sterimol/B2: 4.41785	Sterimol/B3: 4.66124
Sterimol/B4: 6.25249	Sterimol/L: 17.6757

Surface and Volume Properties
Accessible surface: 684.818	Positive charged surface: 371.464	Negative charged surface: 313.354	Volume: 392
Hydrophobic surface: 513.273	Hydrophilic surface: 171.545

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:

MMs03807085
PUBCHEM-ZINC06580513