MMsINC Database Search


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MMsINC code: MMs02125116

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)CC(SCc1ccc(Cl)cc1)C(O)=O

InChI:

InChI=1/C17H14Cl2O3S/c18-13-5-1-11(2-6-13)10-23-16(17(21)22)9-15(20)12-3-7-14(19)8-4-12/h1-8,16H,9-10H2,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7112 kcal/mol

Physical Properties
Molecular Weight: 369.268 g/mol	logS: -5.79591	SlogP: 5.2192	Reactive groups: 0

Topological Properties
Globularity: 0.0641986	Sterimol/B1: 2.83205	Sterimol/B2: 4.16866	Sterimol/B3: 5.12505
Sterimol/B4: 5.42192	Sterimol/L: 18.4063

Surface and Volume Properties
Accessible surface: 600.643	Positive charged surface: 256.426	Negative charged surface: 344.217	Volume: 315.375
Hydrophobic surface: 471.421	Hydrophilic surface: 129.222

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02125117
KEYORGANICS-ZINC04118453