MMsINC Database Search


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MMsINC code: MMs00352746

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₃S

SMILES:

Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NC(CC)C)ccc1C

InChI:

InChI=1/C17H25ClN2O3S/c1-4-13(3)19-17(21)14-6-5-9-20(11-14)24(22,23)15-8-7-12(2)16(18)10-15/h7-8,10,13-14H,4-6,9,11H2,1-3H3,(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)=25.5973 kcal/mol

Physical Properties
Molecular Weight: 372.917 g/mol	logS: -3.53082	SlogP: 2.96382	Reactive groups: 0

Topological Properties
Globularity: 0.0771737	Sterimol/B1: 2.70173	Sterimol/B2: 3.72832	Sterimol/B3: 5.60311
Sterimol/B4: 5.80849	Sterimol/L: 17.6159

Surface and Volume Properties
Accessible surface: 623.246	Positive charged surface: 369.462	Negative charged surface: 253.785	Volume: 343.25
Hydrophobic surface: 501.009	Hydrophilic surface: 122.237

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.