MMsINC Database Search


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

AURORAFEINCHEMIE-ZINC02205131

MMsINC code: MMs00452060

Type: Ionized
Formula: C₁₉H₂₂N₃O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C19H23N3O5S/c1-27-18(23)17(13-15-5-3-2-4-6-15)22-19(24)21-12-11-14-7-9-16(10-8-14)28(20,25)26/h2-10,17H,11-13H2,1H3,(H4,20,21,22,24,25,26)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0692 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.467 g/mol	logS: -3.92224	SlogP: 1.28414	Reactive groups: 1

Topological Properties
Globularity: 0.0490851	Sterimol/B1: 2.06098	Sterimol/B2: 3.4439	Sterimol/B3: 4.13487
Sterimol/B4: 10.9448	Sterimol/L: 18.293

Surface and Volume Properties
Accessible surface: 710.316	Positive charged surface: 401.815	Negative charged surface: 308.501	Volume: 371.75
Hydrophobic surface: 515.801	Hydrophilic surface: 194.515

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

MMs00452059
AURORAFEINCHEMIE-ZINC02205131