MMsINC Database Search


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MMsINC code: MMs00387757

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NCCCC)ccc1OC

InChI:

InChI=1/C17H25ClN2O4S/c1-3-4-9-19-17(21)13-6-5-10-20(12-13)25(22,23)14-7-8-16(24-2)15(18)11-14/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6481 kcal/mol

Physical Properties
Molecular Weight: 388.916 g/mol	logS: -3.60874	SlogP: 2.6656	Reactive groups: 0

Topological Properties
Globularity: 0.0939816	Sterimol/B1: 3.88854	Sterimol/B2: 5.00825	Sterimol/B3: 5.13007
Sterimol/B4: 7.40531	Sterimol/L: 17.2823

Surface and Volume Properties
Accessible surface: 642.274	Positive charged surface: 418.986	Negative charged surface: 223.287	Volume: 352
Hydrophobic surface: 518.037	Hydrophilic surface: 124.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.