MMsINC Database Search


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MMsINC code: MMs02764945

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCC1)c1cc(ccc1OC)C

InChI:

InChI=1/C19H28N2O4S/c1-14-7-8-17(25-2)18(13-14)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)=46.1866 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -3.26009	SlogP: 2.46312	Reactive groups: 0

Topological Properties
Globularity: 0.157469	Sterimol/B1: 2.19788	Sterimol/B2: 4.42261	Sterimol/B3: 4.8531
Sterimol/B4: 8.05995	Sterimol/L: 16.0364

Surface and Volume Properties
Accessible surface: 625.732	Positive charged surface: 443.424	Negative charged surface: 182.308	Volume: 361.5
Hydrophobic surface: 539.136	Hydrophilic surface: 86.596

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.