MMsINC Database Search


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MMsINC code: MMs01632827

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C)c1cc(ccc1)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C21H25N3O4S/c1-15-11-16(2)13-19(12-15)22-21(26)18-5-4-6-20(14-18)29(27,28)24-9-7-23(8-10-24)17(3)25/h4-6,11-14H,7-10H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.832 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -4.43905	SlogP: 2.40854	Reactive groups: 0

Topological Properties
Globularity: 0.040826	Sterimol/B1: 3.91526	Sterimol/B2: 4.90755	Sterimol/B3: 5.14239
Sterimol/B4: 6.01073	Sterimol/L: 20.2721

Surface and Volume Properties
Accessible surface: 691.78	Positive charged surface: 420.863	Negative charged surface: 270.916	Volume: 386.375
Hydrophobic surface: 560.264	Hydrophilic surface: 131.516

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.