MMsINC Database Search


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MMsINC code: MMs02100340

Type: Neutral
Formula: C₁₈H₁₇ClF₃NO₄S

SMILES:

Clc1ccccc1CS(=O)(=O)CC(O)(C(=O)Nc1ccc(cc1)C(F)(F)F)C

InChI:

InChI=1/C18H17ClF3NO4S/c1-17(25,11-28(26,27)10-12-4-2-3-5-15(12)19)16(24)23-14-8-6-13(7-9-14)18(20,21)22/h2-9,25H,10-11H2,1H3,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.452 kcal/mol

Physical Properties
Molecular Weight: 435.85 g/mol	logS: -5.38155	SlogP: 4.2412	Reactive groups: 0

Topological Properties
Globularity: 0.0502668	Sterimol/B1: 2.28407	Sterimol/B2: 3.00666	Sterimol/B3: 5.11873
Sterimol/B4: 5.73911	Sterimol/L: 20.3734

Surface and Volume Properties
Accessible surface: 638.144	Positive charged surface: 277.354	Negative charged surface: 360.79	Volume: 348.375
Hydrophobic surface: 425.858	Hydrophilic surface: 212.286

Pharmacophoric Properties
Hydrogen bond donors: 2	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.