MMsINC Database Search


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MMsINC code: MMs00341726

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NC)c(OCC)cc1

InChI:

InChI=1/C15H21ClN2O4S/c1-3-22-13-5-4-12(16)10-14(13)23(20,21)18-8-6-11(7-9-18)15(19)17-2/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1508 kcal/mol

Physical Properties
Molecular Weight: 360.862 g/mol	logS: -2.89175	SlogP: 1.8854	Reactive groups: 0

Topological Properties
Globularity: 0.324843	Sterimol/B1: 2.41689	Sterimol/B2: 4.08926	Sterimol/B3: 5.18231
Sterimol/B4: 9.29289	Sterimol/L: 13.3278

Surface and Volume Properties
Accessible surface: 555.48	Positive charged surface: 341.926	Negative charged surface: 213.554	Volume: 318.125
Hydrophobic surface: 434.326	Hydrophilic surface: 121.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.