MMsINC Database Search


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MMsINC code: MMs00864054

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)COc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H21ClN2O4S/c1-15-2-6-17(7-3-15)26-14-19(23)21-10-12-22(13-11-21)27(24,25)18-8-4-16(20)5-9-18/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7424 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.56679	SlogP: 2.56032	Reactive groups: 0

Topological Properties
Globularity: 0.0533639	Sterimol/B1: 3.41362	Sterimol/B2: 4.29709	Sterimol/B3: 4.39194
Sterimol/B4: 6.68478	Sterimol/L: 19.679

Surface and Volume Properties
Accessible surface: 657.49	Positive charged surface: 352.259	Negative charged surface: 305.231	Volume: 360.625
Hydrophobic surface: 561.314	Hydrophilic surface: 96.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.