MMsINC Database Search


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MMsINC code: MMs00165317

Type: Neutral
Formula: C₁₇H₂₂Cl₂N₂O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N1CCC(CC1)C(=O)NC1CCCC1

InChI:

InChI=1/C17H22Cl2N2O3S/c18-13-5-6-15(19)16(11-13)25(23,24)21-9-7-12(8-10-21)17(22)20-14-3-1-2-4-14/h5-6,11-12,14H,1-4,7-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6706 kcal/mol

Physical Properties
Molecular Weight: 405.346 g/mol	logS: -4.20437	SlogP: 3.4529	Reactive groups: 0

Topological Properties
Globularity: 0.108859	Sterimol/B1: 2.50735	Sterimol/B2: 4.09006	Sterimol/B3: 4.76609
Sterimol/B4: 7.37896	Sterimol/L: 16.6674

Surface and Volume Properties
Accessible surface: 604.139	Positive charged surface: 339.64	Negative charged surface: 264.499	Volume: 346.875
Hydrophobic surface: 518.253	Hydrophilic surface: 85.886

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.