MMsINC Database Search


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MMsINC code: MMs02131449

Type: Ionized
Formula: C₁₇H₁₁ClNO₂S-

SMILES:

Clc1ccc(cc1)-c1nc2c(ccc(SC)c2)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H12ClNO2S/c1-22-12-6-7-13-14(17(20)21)9-15(19-16(13)8-12)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9285 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -6.35414	SlogP: 3.6406	Reactive groups: 0

Topological Properties
Globularity: 0.022701	Sterimol/B1: 2.69877	Sterimol/B2: 2.70288	Sterimol/B3: 3.58181
Sterimol/B4: 8.06569	Sterimol/L: 16.7472

Surface and Volume Properties
Accessible surface: 543.832	Positive charged surface: 210.83	Negative charged surface: 324.328	Volume: 288.125
Hydrophobic surface: 402.719	Hydrophilic surface: 141.113

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:

MMs02131448
MAYBRIDGE-ZINC00099090