MMsINC Database Search


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MMsINC code: MMs00344258

Type: Neutral
Formula: C₁₄H₁₉ClN₂O₄S

SMILES:

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

InChI:

InChI=1/C14H19ClN2O4S/c1-2-21-12-4-3-11(15)9-13(12)22(19,20)17-7-5-10(6-8-17)14(16)18/h3-4,9-10H,2,5-8H2,1H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2333 kcal/mol

Physical Properties
Molecular Weight: 346.835 g/mol	logS: -2.99774	SlogP: 1.6247	Reactive groups: 0

Topological Properties
Globularity: 0.330131	Sterimol/B1: 2.39856	Sterimol/B2: 4.30181	Sterimol/B3: 4.53714
Sterimol/B4: 9.42288	Sterimol/L: 12.1709

Surface and Volume Properties
Accessible surface: 518.598	Positive charged surface: 292.948	Negative charged surface: 225.649	Volume: 296.125
Hydrophobic surface: 343.479	Hydrophilic surface: 175.119

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.