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MMsINC code: MMs00863251

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NC2CCCCC2Nc2ccccc2)cc1

InChI:

InChI=1/C18H21ClN2O2S/c19-14-10-12-16(13-11-14)24(22,23)21-18-9-5-4-8-17(18)20-15-6-2-1-3-7-15/h1-3,6-7,10-13,17-18,20-21H,4-5,8-9H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.803 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -4.50387	SlogP: 4.0416	Reactive groups: 0

Topological Properties
Globularity: 0.0899331	Sterimol/B1: 2.9862	Sterimol/B2: 3.98337	Sterimol/B3: 4.21661
Sterimol/B4: 6.39639	Sterimol/L: 17.7959

Surface and Volume Properties
Accessible surface: 589.465	Positive charged surface: 299.806	Negative charged surface: 289.659	Volume: 332
Hydrophobic surface: 508.03	Hydrophilic surface: 81.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.