MMsINC Database Search


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MMsINC code: MMs02105340

Type: Neutral
Formula: C₁₅H₁₃ClF₂O₄S

SMILES:

Clc1cc(F)ccc1OCC(O)CS(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C15H13ClF2O4S/c16-14-7-11(18)3-6-15(14)22-8-12(19)9-23(20,21)13-4-1-10(17)2-5-13/h1-7,12,19H,8-9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6277 kcal/mol

Physical Properties
Molecular Weight: 362.78 g/mol	logS: -4.492	SlogP: 2.8318	Reactive groups: 0

Topological Properties
Globularity: 0.0546069	Sterimol/B1: 2.44743	Sterimol/B2: 3.82161	Sterimol/B3: 4.90977
Sterimol/B4: 5.14849	Sterimol/L: 17.5014

Surface and Volume Properties
Accessible surface: 565.42	Positive charged surface: 243.15	Negative charged surface: 322.27	Volume: 289.5
Hydrophobic surface: 473.065	Hydrophilic surface: 92.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.