MMsINC Database Search


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MMsINC code: MMs02655699

Type: Neutral
Formula: C₁₇H₂₀F₃NOS

SMILES:

S1CCN(C(=O)C2CCCCC2)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C17H20F3NOS/c18-17(19,20)14-8-6-13(7-9-14)16-21(10-11-23-16)15(22)12-4-2-1-3-5-12/h6-9,12,16H,1-5,10-11H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9633 kcal/mol

Physical Properties
Molecular Weight: 343.413 g/mol	logS: -5.35754	SlogP: 5.2667	Reactive groups: 0

Topological Properties
Globularity: 0.145025	Sterimol/B1: 2.89588	Sterimol/B2: 4.9112	Sterimol/B3: 5.07092
Sterimol/B4: 5.61253	Sterimol/L: 14.3639

Surface and Volume Properties
Accessible surface: 536.098	Positive charged surface: 301.795	Negative charged surface: 234.303	Volume: 304.375
Hydrophobic surface: 371.346	Hydrophilic surface: 164.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.