MMsINC Database Search


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

MMsINC code: MMs01493922

Type: Neutral
Formula: C₁₄H₁₆ClNO₆S

SMILES:

Clc1cc(C(OCC(=O)NC2CCS(=O)(=O)C2)=O)c(OC)cc1

InChI:

InChI=1/C14H16ClNO6S/c1-21-12-3-2-9(15)6-11(12)14(18)22-7-13(17)16-10-4-5-23(19,20)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4332 kcal/mol

Physical Properties
Molecular Weight: 361.802 g/mol	logS: -3.18563	SlogP: 0.8087	Reactive groups: 0

Topological Properties
Globularity: 0.0289257	Sterimol/B1: 2.57059	Sterimol/B2: 3.49917	Sterimol/B3: 3.70251
Sterimol/B4: 8.37764	Sterimol/L: 16.9182

Surface and Volume Properties
Accessible surface: 596.445	Positive charged surface: 341.506	Negative charged surface: 254.939	Volume: 297.875
Hydrophobic surface: 438.754	Hydrophilic surface: 157.691

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

Ions/Tautomers related molecules: no related molecules available.