MMsINC Database Search


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

PUBCHEM-ZINC03086174

MMsINC code: MMs02991712

Type: Ionized
Formula: C₁₆H₁₅N₂O₅S-

SMILES:

S1C2N(C(=O)C2NC(=O)COc2ccccc2)C(C(=O)[O-])=C(C1)C

InChI:

InChI=1/C16H16N2O5S/c1-9-8-24-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-23-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/p-1/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3483 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.68931	SlogP: -0.5108	Reactive groups: 0

Topological Properties
Globularity: 0.0500167	Sterimol/B1: 2.90074	Sterimol/B2: 3.98711	Sterimol/B3: 4.39132
Sterimol/B4: 5.70935	Sterimol/L: 17.734

Surface and Volume Properties
Accessible surface: 585.771	Positive charged surface: 267.894	Negative charged surface: 284.462	Volume: 303.125
Hydrophobic surface: 364.054	Hydrophilic surface: 221.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02991711
PUBCHEM-ZINC03086174