MMsINC Database Search


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

MMsINC code: MMs00251976

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H21ClN2O3S/c1-14-4-6-15(7-5-14)13-21-19(23)18-3-2-12-22(18)26(24,25)17-10-8-16(20)9-11-17/h4-11,18H,2-3,12-13H2,1H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2658 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.9995	SlogP: 3.38432	Reactive groups: 0

Topological Properties
Globularity: 0.0750357	Sterimol/B1: 2.95911	Sterimol/B2: 4.90182	Sterimol/B3: 5.66453
Sterimol/B4: 6.93742	Sterimol/L: 16.966

Surface and Volume Properties
Accessible surface: 644.969	Positive charged surface: 351.343	Negative charged surface: 293.626	Volume: 354.875
Hydrophobic surface: 568.731	Hydrophilic surface: 76.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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.