MMsINC Database Search


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MMsINC code: MMs03965890

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NCCO)c(OC)cc1

InChI:

InChI=1/C15H21ClN2O5S/c1-23-13-3-2-12(16)10-14(13)24(21,22)18-7-4-11(5-8-18)15(20)17-6-9-19/h2-3,10-11,19H,4-9H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2621 kcal/mol

Physical Properties
Molecular Weight: 376.861 g/mol	logS: -2.362	SlogP: 0.8578	Reactive groups: 0

Topological Properties
Globularity: 0.241034	Sterimol/B1: 2.08181	Sterimol/B2: 2.67565	Sterimol/B3: 7.189
Sterimol/B4: 8.14362	Sterimol/L: 14.1755

Surface and Volume Properties
Accessible surface: 584.689	Positive charged surface: 375.024	Negative charged surface: 209.665	Volume: 326.5
Hydrophobic surface: 441.657	Hydrophilic surface: 143.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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.