MMsINC Database Search


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

MMsINC code: MMs01449066

Type: Ionized
Formula: C₁₆H₁₄ClN₂O₅S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(=O)NCC1Oc2c(OC1)cccc2

InChI:

InChI=1/C16H15ClN2O5S/c17-12-6-5-10(7-15(12)25(18,21)22)16(20)19-8-11-9-23-13-3-1-2-4-14(13)24-11/h1-7,11H,8-9H2,(H3,18,19,20,21,22)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2607 kcal/mol

Physical Properties
Molecular Weight: 381.816 g/mol	logS: -4.56024	SlogP: 1.8814	Reactive groups: 0

Topological Properties
Globularity: 0.0579368	Sterimol/B1: 3.17778	Sterimol/B2: 3.32483	Sterimol/B3: 4.6954
Sterimol/B4: 6.13805	Sterimol/L: 17.2442

Surface and Volume Properties
Accessible surface: 589.306	Positive charged surface: 278.969	Negative charged surface: 310.337	Volume: 314.125
Hydrophobic surface: 427.916	Hydrophilic surface: 161.39

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:

MMs01449065
ENAMINE-ZINC03448740