MMsINC Database Search


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MMsINC code: MMs01627869

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(NC(=O)C)cc1)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.635 kcal/mol

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

Topological Properties
Globularity: 0.0633349	Sterimol/B1: 2.47299	Sterimol/B2: 3.31586	Sterimol/B3: 5.54225
Sterimol/B4: 7.74144	Sterimol/L: 20.4079

Surface and Volume Properties
Accessible surface: 676.703	Positive charged surface: 410.077	Negative charged surface: 266.626	Volume: 384.25
Hydrophobic surface: 539.81	Hydrophilic surface: 136.893

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.