MMsINC Database Search


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MMsINC code: MMs01629849

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C19H21ClN2O3S/c20-18-7-3-2-6-15(18)14-19(23)21-16-8-10-17(11-9-16)26(24,25)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4925 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.81834	SlogP: 3.69577	Reactive groups: 0

Topological Properties
Globularity: 0.0477648	Sterimol/B1: 2.51523	Sterimol/B2: 3.02554	Sterimol/B3: 4.75982
Sterimol/B4: 6.45151	Sterimol/L: 18.9564

Surface and Volume Properties
Accessible surface: 634.016	Positive charged surface: 366.417	Negative charged surface: 267.599	Volume: 352.625
Hydrophobic surface: 547.052	Hydrophilic surface: 86.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.