MMsINC Database Search


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MMsINC code: MMs01581105

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NNC(=O)CCCOc1cc(ccc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C19H24N2O5S/c1-3-25-16-9-11-18(12-10-16)27(23,24)21-20-19(22)8-5-13-26-17-7-4-6-15(2)14-17/h4,6-7,9-12,14,21H,3,5,8,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.995 kcal/mol

Physical Properties
Molecular Weight: 392.476 g/mol	logS: -4.56991	SlogP: 2.56242	Reactive groups: 0

Topological Properties
Globularity: 0.0169455	Sterimol/B1: 2.41821	Sterimol/B2: 2.76969	Sterimol/B3: 4.03628
Sterimol/B4: 9.89429	Sterimol/L: 21.5835

Surface and Volume Properties
Accessible surface: 703.031	Positive charged surface: 429.32	Negative charged surface: 273.711	Volume: 363.375
Hydrophobic surface: 537.94	Hydrophilic surface: 165.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.