MMsINC Database Search


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MMsINC code: MMs01982813

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)N1CCOCC1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H28N2O4S/c1-19(2,3)15-6-8-16(9-7-15)26(23,24)21-10-4-5-17(21)18(22)20-11-13-25-14-12-20/h6-9,17H,4-5,10-14H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.344 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -4.22846	SlogP: 1.996	Reactive groups: 0

Topological Properties
Globularity: 0.107323	Sterimol/B1: 3.71931	Sterimol/B2: 4.07961	Sterimol/B3: 4.78133
Sterimol/B4: 6.29437	Sterimol/L: 16.1204

Surface and Volume Properties
Accessible surface: 613.523	Positive charged surface: 432.464	Negative charged surface: 181.059	Volume: 359.25
Hydrophobic surface: 488.674	Hydrophilic surface: 124.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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.