MMsINC Database Search


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MMsINC code: MMs00177301

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCC1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C19H28N2O4S/c1-14-13-17(7-8-18(14)25-2)26(23,24)21-11-9-15(10-12-21)19(22)20-16-5-3-4-6-16/h7-8,13,15-16H,3-6,9-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8221 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -2.94664	SlogP: 2.46312	Reactive groups: 0

Topological Properties
Globularity: 0.134299	Sterimol/B1: 2.19078	Sterimol/B2: 3.39714	Sterimol/B3: 6.13094
Sterimol/B4: 7.42762	Sterimol/L: 16.5655

Surface and Volume Properties
Accessible surface: 645.481	Positive charged surface: 466.767	Negative charged surface: 178.713	Volume: 361
Hydrophobic surface: 552.405	Hydrophilic surface: 93.076

Pharmacophoric Properties
Hydrogen bond donors: 1	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.