MMsINC Database Search


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MMsINC code: MMs01346360

Type: Tautomer
Formula: C₁₂H₁₃Cl₂NO₃S

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(CCSC)C(O)=O

InChI:

InChI=1/C12H13Cl2NO3S/c1-19-5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8875 kcal/mol

Physical Properties
Molecular Weight: 322.212 g/mol	logS: -4.18908	SlogP: 2.9295	Reactive groups: 0

Topological Properties
Globularity: 0.107097	Sterimol/B1: 2.0908	Sterimol/B2: 3.92667	Sterimol/B3: 4.11879
Sterimol/B4: 8.95107	Sterimol/L: 14.4969

Surface and Volume Properties
Accessible surface: 530.212	Positive charged surface: 232.645	Negative charged surface: 297.567	Volume: 266.125
Hydrophobic surface: 382.851	Hydrophilic surface: 147.361

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01346359
ENAMINE-ZINC03278059