MMsINC Database Search


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MMsINC code: MMs00343251

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)NC(CCC)C)cc1

InChI:

InChI=1/C17H25ClN2O3S/c1-3-5-13(2)19-17(21)14-6-4-11-20(12-14)24(22,23)16-9-7-15(18)8-10-16/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,19,21)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8197 kcal/mol

Physical Properties
Molecular Weight: 372.917 g/mol	logS: -3.88557	SlogP: 3.0455	Reactive groups: 0

Topological Properties
Globularity: 0.133152	Sterimol/B1: 3.4463	Sterimol/B2: 4.01221	Sterimol/B3: 6.03621
Sterimol/B4: 6.22993	Sterimol/L: 15.641

Surface and Volume Properties
Accessible surface: 618.742	Positive charged surface: 362.618	Negative charged surface: 256.124	Volume: 346.375
Hydrophobic surface: 486.953	Hydrophilic surface: 131.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.