MMsINC Database Search


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MMsINC code: MMs01445903

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9869 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.25334	SlogP: 2.56032	Reactive groups: 0

Topological Properties
Globularity: 0.0595501	Sterimol/B1: 2.66724	Sterimol/B2: 4.90341	Sterimol/B3: 4.91415
Sterimol/B4: 5.57855	Sterimol/L: 18.9543

Surface and Volume Properties
Accessible surface: 656.532	Positive charged surface: 359.362	Negative charged surface: 297.17	Volume: 361.625
Hydrophobic surface: 561.755	Hydrophilic surface: 94.777

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.