MMsINC Database Search


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MMsINC code: MMs01507378

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C19H21ClN2O3S/c1-2-14-7-3-4-8-17(14)21-19(23)15-9-10-16(20)18(13-15)26(24,25)22-11-5-6-12-22/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1233 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -5.23079	SlogP: 3.93917	Reactive groups: 0

Topological Properties
Globularity: 0.0551362	Sterimol/B1: 2.69071	Sterimol/B2: 2.7304	Sterimol/B3: 5.64612
Sterimol/B4: 7.46472	Sterimol/L: 17.4164

Surface and Volume Properties
Accessible surface: 614.216	Positive charged surface: 347.789	Negative charged surface: 266.427	Volume: 351.875
Hydrophobic surface: 511.519	Hydrophilic surface: 102.697

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.