MMsINC Database Search


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MMsINC code: MMs01346857

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(OCC(=O)N)=O

InChI:

InChI=1/C17H15ClN2O5S/c18-13-6-5-12(17(22)25-10-16(19)21)9-15(13)26(23,24)20-8-7-11-3-1-2-4-14(11)20/h1-6,9H,7-8,10H2,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3436 kcal/mol

Physical Properties
Molecular Weight: 394.835 g/mol	logS: -4.70075	SlogP: 1.73347	Reactive groups: 0

Topological Properties
Globularity: 0.0708144	Sterimol/B1: 2.46796	Sterimol/B2: 2.72025	Sterimol/B3: 5.1329
Sterimol/B4: 8.70008	Sterimol/L: 17.0626

Surface and Volume Properties
Accessible surface: 591.186	Positive charged surface: 316.424	Negative charged surface: 274.762	Volume: 325.625
Hydrophobic surface: 385.556	Hydrophilic surface: 205.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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.