MMsINC Database Search


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MMsINC code: MMs01354964

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₆S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(OCC(=O)NC(=O)NCc2ccccc2)=O)C)cc1

InChI:

InChI=1/C19H20ClN3O6S/c1-23(30(27,28)16-9-7-15(20)8-10-16)12-18(25)29-13-17(24)22-19(26)21-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H2,21,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1057 kcal/mol

Physical Properties
Molecular Weight: 453.903 g/mol	logS: -4.6099	SlogP: 1.7961	Reactive groups: 1

Topological Properties
Globularity: 0.0235875	Sterimol/B1: 2.10121	Sterimol/B2: 2.96196	Sterimol/B3: 4.33676
Sterimol/B4: 7.42234	Sterimol/L: 24.4511

Surface and Volume Properties
Accessible surface: 733.994	Positive charged surface: 398.085	Negative charged surface: 335.909	Volume: 385.625
Hydrophobic surface: 536.691	Hydrophilic surface: 197.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.