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MMsINC code: MMs02059845

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1cc(ccc1)C(=O)NCC1N(S(=O)(=O)c2sccc2)CCC1

InChI:

InChI=1/C16H17ClN2O3S2/c17-13-5-1-4-12(10-13)16(20)18-11-14-6-2-8-19(14)24(21,22)15-7-3-9-23-15/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3922 kcal/mol

Physical Properties
Molecular Weight: 384.908 g/mol	logS: -4.49059	SlogP: 2.9846	Reactive groups: 0

Topological Properties
Globularity: 0.0545875	Sterimol/B1: 2.98624	Sterimol/B2: 4.38296	Sterimol/B3: 4.70447
Sterimol/B4: 7.11139	Sterimol/L: 15.7253

Surface and Volume Properties
Accessible surface: 585.054	Positive charged surface: 280.232	Negative charged surface: 304.822	Volume: 326.875
Hydrophobic surface: 495.438	Hydrophilic surface: 89.616

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

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Ions/Tautomers related molecules: no related molecules available.