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MMsINC code: MMs01028639

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂S

SMILES:

Clc1ccc(cc1)CCNC(=O)CCCN1Sc2c(cccc2)C1=O

InChI:

InChI=1/C19H19ClN2O2S/c20-15-9-7-14(8-10-15)11-12-21-18(23)6-3-13-22-19(24)16-4-1-2-5-17(16)25-22/h1-2,4-5,7-10H,3,6,11-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.159 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -5.5271	SlogP: 3.94197	Reactive groups: 0

Topological Properties
Globularity: 0.0439914	Sterimol/B1: 2.98132	Sterimol/B2: 3.29722	Sterimol/B3: 4.53275
Sterimol/B4: 5.80823	Sterimol/L: 21.838

Surface and Volume Properties
Accessible surface: 665.224	Positive charged surface: 352.888	Negative charged surface: 312.337	Volume: 344.375
Hydrophobic surface: 581.047	Hydrophilic surface: 84.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.