MMsINC Database Search


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MMsINC code: MMs02754830

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂S

SMILES:

Clc1c2c(nc(cc2C(O)=O)-c2ccc(SC)cc2)c(Cl)cc1

InChI:

InChI=1/C17H11Cl2NO2S/c1-23-10-4-2-9(3-5-10)14-8-11(17(21)22)15-12(18)6-7-13(19)16(15)20-14/h2-8H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.246 kcal/mol

Physical Properties
Molecular Weight: 364.252 g/mol	logS: -6.82798	SlogP: 5.6287	Reactive groups: 0

Topological Properties
Globularity: 0.00882857	Sterimol/B1: 2.68898	Sterimol/B2: 2.87283	Sterimol/B3: 5.18836
Sterimol/B4: 6.4366	Sterimol/L: 16.6507

Surface and Volume Properties
Accessible surface: 553.827	Positive charged surface: 219.155	Negative charged surface: 323.848	Volume: 302.125
Hydrophobic surface: 411.72	Hydrophilic surface: 142.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02754831
PUBCHEM-ZINC01004355