MMsINC Database Search


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

MMsINC code: MMs01014753

Type: Ionized
Formula: C₁₅H₉ClNO₃S-

SMILES:

Clc1ccc(S(=O)c2c3c([nH]c2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C15H10ClNO3S/c16-9-5-7-10(8-6-9)21(20)14-11-3-1-2-4-12(11)17-13(14)15(18)19/h1-8,17H,(H,18,19)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0642 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.90587	SlogP: 2.3515	Reactive groups: 0

Topological Properties
Globularity: 0.1688	Sterimol/B1: 2.55955	Sterimol/B2: 4.28922	Sterimol/B3: 4.57593
Sterimol/B4: 8.42777	Sterimol/L: 12.9087

Surface and Volume Properties
Accessible surface: 496.401	Positive charged surface: 201.726	Negative charged surface: 290.691	Volume: 267.875
Hydrophobic surface: 352.59	Hydrophilic surface: 143.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs01014752
CHEMDIV-ZINC06751686