MMsINC Database Search


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

MMsINC code: MMs01734948

Type: Neutral
Formula: C₁₅H₁₄ClFN₂O₂S

SMILES:

Clc1ncc(S(=O)(=O)N2c3c(cc(F)cc3)CCC2C)cc1

InChI:

InChI=1/C15H14ClFN2O2S/c1-10-2-3-11-8-12(17)4-6-14(11)19(10)22(20,21)13-5-7-15(16)18-9-13/h4-10H,2-3H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9613 kcal/mol

Physical Properties
Molecular Weight: 340.806 g/mol	logS: -3.91754	SlogP: 3.40407	Reactive groups: 0

Topological Properties
Globularity: 0.162613	Sterimol/B1: 2.48987	Sterimol/B2: 2.8803	Sterimol/B3: 5.42891
Sterimol/B4: 7.50157	Sterimol/L: 13.3512

Surface and Volume Properties
Accessible surface: 494.282	Positive charged surface: 222.644	Negative charged surface: 271.638	Volume: 280.875
Hydrophobic surface: 399.517	Hydrophilic surface: 94.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.