MMsINC Database Search


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

MMsINC code: MMs03071555

Type: Ionized
Formula: C₁₆H₁₁ClNO₂S-

SMILES:

Clc1sc(cc1)-c1nc2c(c(c1)C(=O)[O-])c(cc(c2)C)C

InChI:

InChI=1/C16H12ClNO2S/c1-8-5-9(2)15-10(16(19)20)7-11(18-12(15)6-8)13-3-4-14(17)21-13/h3-7H,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.484 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -6.21439	SlogP: 3.59704	Reactive groups: 0

Topological Properties
Globularity: 0.0165122	Sterimol/B1: 2.28669	Sterimol/B2: 2.90331	Sterimol/B3: 2.98771
Sterimol/B4: 8.5926	Sterimol/L: 15.1731

Surface and Volume Properties
Accessible surface: 517.06	Positive charged surface: 199.849	Negative charged surface: 312.277	Volume: 277
Hydrophobic surface: 425.718	Hydrophilic surface: 91.342

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03071554
PUBCHEM-ZINC03756951