MMsINC Database Search


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MMsINC code: MMs00158337

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₅S

SMILES:

Clc1cc(N2CCCCC2)c(cc1S(=O)(=O)NCc1occc1)C(O)=O

InChI:

InChI=1/C17H19ClN2O5S/c18-14-10-15(20-6-2-1-3-7-20)13(17(21)22)9-16(14)26(23,24)19-11-12-5-4-8-25-12/h4-5,8-10,19H,1-3,6-7,11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.871 kcal/mol

Physical Properties
Molecular Weight: 398.867 g/mol	logS: -4.12758	SlogP: 3.3664	Reactive groups: 0

Topological Properties
Globularity: 0.0875213	Sterimol/B1: 2.31338	Sterimol/B2: 2.40566	Sterimol/B3: 5.37452
Sterimol/B4: 7.31162	Sterimol/L: 17.2139

Surface and Volume Properties
Accessible surface: 601.509	Positive charged surface: 334.711	Negative charged surface: 266.798	Volume: 333.5
Hydrophobic surface: 414.311	Hydrophilic surface: 187.198

Pharmacophoric Properties
Hydrogen bond donors: 3	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.