MMsINC Database Search


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MMsINC code: MMs02123003

Type: Neutral
Formula: C₁₃H₉Cl₂NO₃S

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1c(csc1C(O)=O)C

InChI:

InChI=1/C13H9Cl2NO3S/c1-6-5-20-11(13(18)19)10(6)16-12(17)8-3-2-7(14)4-9(8)15/h2-5H,1H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1544 kcal/mol

Physical Properties
Molecular Weight: 330.191 g/mol	logS: -4.75999	SlogP: 4.31382	Reactive groups: 0

Topological Properties
Globularity: 0.0700608	Sterimol/B1: 2.09647	Sterimol/B2: 2.26064	Sterimol/B3: 4.55291
Sterimol/B4: 7.95903	Sterimol/L: 14.8186

Surface and Volume Properties
Accessible surface: 496.743	Positive charged surface: 187.629	Negative charged surface: 309.113	Volume: 262.125
Hydrophobic surface: 392.671	Hydrophilic surface: 104.072

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02123004
KEYORGANICS-ZINC04105198