MMsINC Database Search


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MMsINC code: MMs02913427

Type: Ionized
Formula: C₁₆H₁₁ClNO₂S-

SMILES:

Clc1cc2c(nc(cc2C(=O)[O-])-c2sc(cc2)CC)cc1

InChI:

InChI=1/C16H12ClNO2S/c1-2-10-4-6-15(21-10)14-8-12(16(19)20)11-7-9(17)3-5-13(11)18-14/h3-8H,2H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8607 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -5.47045	SlogP: 3.54257	Reactive groups: 0

Topological Properties
Globularity: 0.0223954	Sterimol/B1: 2.13673	Sterimol/B2: 3.61368	Sterimol/B3: 4.74629
Sterimol/B4: 5.28893	Sterimol/L: 17.1905

Surface and Volume Properties
Accessible surface: 531.893	Positive charged surface: 229.069	Negative charged surface: 297.435	Volume: 277.875
Hydrophobic surface: 409.292	Hydrophilic surface: 122.601

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

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Parent related molecule:

MMs02913426
PUBCHEM-ZINC02735811