MMsINC Database Search


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MMsINC code: MMs02879878

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCCOc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O4S/c22-19(20-13-15-25-16-8-3-1-4-9-16)18-12-7-14-21(18)26(23,24)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.99 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.86811	SlogP: 2.0349	Reactive groups: 0

Topological Properties
Globularity: 0.0872427	Sterimol/B1: 2.63707	Sterimol/B2: 4.64948	Sterimol/B3: 5.25567
Sterimol/B4: 6.62862	Sterimol/L: 17.8828

Surface and Volume Properties
Accessible surface: 646.611	Positive charged surface: 392.355	Negative charged surface: 254.257	Volume: 348.375
Hydrophobic surface: 572.575	Hydrophilic surface: 74.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.