MMsINC Database Search


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MMsINC code: MMs01670957

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N)c1ccc(Oc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H22N2O4S/c1-14-2-4-16(5-3-14)25-17-6-8-18(9-7-17)26(23,24)21-12-10-15(11-13-21)19(20)22/h2-9,15H,10-13H2,1H3,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7581 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.14249	SlogP: 2.67332	Reactive groups: 0

Topological Properties
Globularity: 0.0645191	Sterimol/B1: 3.55366	Sterimol/B2: 3.96092	Sterimol/B3: 4.81202
Sterimol/B4: 5.23559	Sterimol/L: 17.891

Surface and Volume Properties
Accessible surface: 608.949	Positive charged surface: 375.321	Negative charged surface: 233.628	Volume: 343.375
Hydrophobic surface: 451.676	Hydrophilic surface: 157.273

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.