MMsINC Database Search


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MMsINC code: MMs02098086

Type: Neutral
Formula: C₁₈H₁₇ClF₃NO₄S

SMILES:

Clc1ccc(cc1)CS(=O)(=O)CC(O)(C(=O)Nc1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C18H17ClF3NO4S/c1-17(25,11-28(26,27)10-12-5-7-14(19)8-6-12)16(24)23-15-4-2-3-13(9-15)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)=104.585 kcal/mol

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

Topological Properties
Globularity: 0.0449964	Sterimol/B1: 2.27806	Sterimol/B2: 3.00328	Sterimol/B3: 5.24576
Sterimol/B4: 5.30174	Sterimol/L: 21.2341

Surface and Volume Properties
Accessible surface: 646.032	Positive charged surface: 273.731	Negative charged surface: 372.301	Volume: 349
Hydrophobic surface: 428.216	Hydrophilic surface: 217.816

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.