MMsINC Database Search


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MMsINC code: MMs03787011

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)CC(SCC(O)=O)c1ccc(Cl)cc1

InChI:

InChI=1/C17H14Cl2O3S/c18-13-5-1-11(2-6-13)15(20)9-16(23-10-17(21)22)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)=69.2624 kcal/mol

Physical Properties
Molecular Weight: 369.268 g/mol	logS: -5.79591	SlogP: 5.2208	Reactive groups: 0

Topological Properties
Globularity: 0.0804832	Sterimol/B1: 2.46093	Sterimol/B2: 4.80164	Sterimol/B3: 4.96743
Sterimol/B4: 7.41877	Sterimol/L: 16.4633

Surface and Volume Properties
Accessible surface: 595.93	Positive charged surface: 257.878	Negative charged surface: 338.052	Volume: 316.375
Hydrophobic surface: 455.292	Hydrophilic surface: 140.638

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

MMs03787012
PUBCHEM-ZINC06536056