MMsINC Database Search


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

MMsINC code: MMs00175643

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₆S

SMILES:

Clc1ccc(cc1NC(=O)CN1S(=O)(=O)c2c(cccc2)C1=O)C(OC)=O

InChI:

InChI=1/C17H13ClN2O6S/c1-26-17(23)10-6-7-12(18)13(8-10)19-15(21)9-20-16(22)11-4-2-3-5-14(11)27(20,24)25/h2-8H,9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.277 kcal/mol

Physical Properties
Molecular Weight: 408.818 g/mol	logS: -4.93892	SlogP: 1.9098	Reactive groups: 0

Topological Properties
Globularity: 0.0608785	Sterimol/B1: 1.97231	Sterimol/B2: 3.75886	Sterimol/B3: 4.13846
Sterimol/B4: 9.93332	Sterimol/L: 16.123

Surface and Volume Properties
Accessible surface: 617.939	Positive charged surface: 313.648	Negative charged surface: 304.291	Volume: 326.875
Hydrophobic surface: 443.108	Hydrophilic surface: 174.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules: no related molecules available.