MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00360017

Type: Neutral
Formula: C₁₇H₁₈ClFN₂O₂S

SMILES:

Clc1ccc(cc1)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

InChI:

InChI=1/C17H18ClFN2O2S/c18-15-3-1-14(2-4-15)13-20-9-11-21(12-10-20)24(22,23)17-7-5-16(19)6-8-17/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9518 kcal/mol

Physical Properties
Molecular Weight: 368.86 g/mol	logS: -4.14234	SlogP: 3.252	Reactive groups: 0

Topological Properties
Globularity: 0.132274	Sterimol/B1: 3.33309	Sterimol/B2: 3.37319	Sterimol/B3: 5.20262
Sterimol/B4: 6.01474	Sterimol/L: 15.9684

Surface and Volume Properties
Accessible surface: 574.604	Positive charged surface: 299.883	Negative charged surface: 274.721	Volume: 320.25
Hydrophobic surface: 509.454	Hydrophilic surface: 65.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00360018
ASINEX-ZINC04688925