MMsINC Database Search


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MMsINC code: MMs01502008

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S

SMILES:

Clc1cc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2)ccc1

InChI:

InChI=1/C17H19ClN2O3S/c1-3-20(4-2)24(22,23)16-10-5-7-13(11-16)17(21)19-15-9-6-8-14(18)12-15/h5-12H,3-4H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1886 kcal/mol

Physical Properties
Molecular Weight: 366.869 g/mol	logS: -4.65714	SlogP: 3.6228	Reactive groups: 0

Topological Properties
Globularity: 0.0652518	Sterimol/B1: 2.34525	Sterimol/B2: 2.55181	Sterimol/B3: 5.606
Sterimol/B4: 7.33343	Sterimol/L: 17.7014

Surface and Volume Properties
Accessible surface: 598.911	Positive charged surface: 300.777	Negative charged surface: 298.134	Volume: 328.625
Hydrophobic surface: 469.478	Hydrophilic surface: 129.433

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.