MMsINC Database Search


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MMsINC code: MMs02160738

Type: Neutral
Formula: C₁₇H₁₅ClO₃S

SMILES:

Clc1ccccc1C(SCC(O)=O)CC(=O)c1ccccc1

InChI:

InChI=1/C17H15ClO3S/c18-14-9-5-4-8-13(14)16(22-11-17(20)21)10-15(19)12-6-2-1-3-7-12/h1-9,16H,10-11H2,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6267 kcal/mol

Physical Properties
Molecular Weight: 334.823 g/mol	logS: -5.06162	SlogP: 4.5674	Reactive groups: 0

Topological Properties
Globularity: 0.249448	Sterimol/B1: 3.97362	Sterimol/B2: 5.02255	Sterimol/B3: 6.13178
Sterimol/B4: 7.47113	Sterimol/L: 12.0428

Surface and Volume Properties
Accessible surface: 553.479	Positive charged surface: 273.926	Negative charged surface: 279.553	Volume: 299.125
Hydrophobic surface: 427.95	Hydrophilic surface: 125.529

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02160739
MAYBRIDGE-ZINC03126291