MMsINC Database Search


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

MMsINC code: MMs01245584

Type: Neutral
Formula: C₁₉H₁₈ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)\C(=C\c2ccc(OCCCC)cc2)\C#N)cc1

InChI:

InChI=1/C19H18ClNO3S/c1-2-3-12-24-17-8-4-15(5-9-17)13-19(14-21)25(22,23)18-10-6-16(20)7-11-18/h4-11,13H,2-3,12H2,1H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7502 kcal/mol

Physical Properties
Molecular Weight: 375.876 g/mol	logS: -6.07108	SlogP: 4.85728	Reactive groups: 0

Topological Properties
Globularity: 0.0425079	Sterimol/B1: 4.1241	Sterimol/B2: 4.32421	Sterimol/B3: 4.65757
Sterimol/B4: 5.22999	Sterimol/L: 20.5649

Surface and Volume Properties
Accessible surface: 636.944	Positive charged surface: 317.952	Negative charged surface: 318.992	Volume: 343.25
Hydrophobic surface: 502.754	Hydrophilic surface: 134.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.