MMsINC Database Search


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MMsINC code: MMs01637626

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₆S

SMILES:

Clc1ccc(NC(=O)COC(=O)c2ccccc2O)cc1S(=O)(=O)N(C)C

InChI:

InChI=1/C17H17ClN2O6S/c1-20(2)27(24,25)15-9-11(7-8-13(15)18)19-16(22)10-26-17(23)12-5-3-4-6-14(12)21/h3-9,21H,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0335 kcal/mol

Physical Properties
Molecular Weight: 412.85 g/mol	logS: -4.04894	SlogP: 2.0914	Reactive groups: 0

Topological Properties
Globularity: 0.0486281	Sterimol/B1: 3.1321	Sterimol/B2: 3.83807	Sterimol/B3: 3.91635
Sterimol/B4: 6.9087	Sterimol/L: 18.5583

Surface and Volume Properties
Accessible surface: 633.944	Positive charged surface: 379.492	Negative charged surface: 254.452	Volume: 343.375
Hydrophobic surface: 460.272	Hydrophilic surface: 173.672

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: 1

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Ions/Tautomers related molecules: no related molecules available.