MMsINC Database Search


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MMsINC code: MMs00161835

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1

InChI:

InChI=1/C18H19ClN2O4S/c19-15-6-8-16(9-7-15)25-14-18(22)20-10-12-21(13-11-20)26(23,24)17-4-2-1-3-5-17/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5547 kcal/mol

Physical Properties
Molecular Weight: 394.879 g/mol	logS: -4.09287	SlogP: 2.2519	Reactive groups: 0

Topological Properties
Globularity: 0.0625038	Sterimol/B1: 2.38265	Sterimol/B2: 3.17811	Sterimol/B3: 5.7003
Sterimol/B4: 6.62316	Sterimol/L: 18.9123

Surface and Volume Properties
Accessible surface: 629.307	Positive charged surface: 328.811	Negative charged surface: 300.496	Volume: 344
Hydrophobic surface: 534.882	Hydrophilic surface: 94.425

Pharmacophoric Properties
Hydrogen bond donors: 0	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.