MMsINC Database Search


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MMsINC code: MMs01502585

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S

SMILES:

Clc1ccc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1

InChI:

InChI=1/C17H19ClN2O3S/c1-3-20(4-2)24(22,23)16-11-5-13(6-12-16)17(21)19-15-9-7-14(18)8-10-15/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)=61.0986 kcal/mol

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

Topological Properties
Globularity: 0.0460665	Sterimol/B1: 2.56848	Sterimol/B2: 2.73666	Sterimol/B3: 4.99551
Sterimol/B4: 6.40458	Sterimol/L: 19.1825

Surface and Volume Properties
Accessible surface: 596.374	Positive charged surface: 304.416	Negative charged surface: 291.958	Volume: 329.625
Hydrophobic surface: 464.99	Hydrophilic surface: 131.384

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.