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MMsINC code: MMs00910547

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1ccc(cc1)CNC(=O)C1CCN(S(=O)(=O)c2sccc2)CC1

InChI:

InChI=1/C17H19ClN2O3S2/c18-15-5-3-13(4-6-15)12-19-17(21)14-7-9-20(10-8-14)25(22,23)16-2-1-11-24-16/h1-6,11,14H,7-10,12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0786 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -4.24707	SlogP: 3.385	Reactive groups: 0

Topological Properties
Globularity: 0.0601185	Sterimol/B1: 3.05723	Sterimol/B2: 3.20527	Sterimol/B3: 4.76052
Sterimol/B4: 6.56503	Sterimol/L: 19.3874

Surface and Volume Properties
Accessible surface: 635.643	Positive charged surface: 316.818	Negative charged surface: 318.825	Volume: 341.25
Hydrophobic surface: 536.687	Hydrophilic surface: 98.956

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.