MMsINC Database Search


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

CHEMBLOCK-ZINC04196491

MMsINC code: MMs00546538

Type: Ionized
Formula: C₁₉H₂₀N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC1CC(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C19H20N3O4S/c20-27(25,26)16-8-6-14(7-9-16)10-11-21-17-12-18(23)22(19(17)24)13-15-4-2-1-3-5-15/h1-9,17,21H,10-13H2,(H-,20,25,26)/q-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2958 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -3.6904	SlogP: 1.38437	Reactive groups: 0

Topological Properties
Globularity: 0.0520894	Sterimol/B1: 2.59033	Sterimol/B2: 2.67083	Sterimol/B3: 4.84152
Sterimol/B4: 8.05385	Sterimol/L: 19.1151

Surface and Volume Properties
Accessible surface: 647.853	Positive charged surface: 343.382	Negative charged surface: 304.472	Volume: 351
Hydrophobic surface: 460.366	Hydrophilic surface: 187.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

Parent related molecule:

MMs00546537
CHEMBLOCK-ZINC04196491