MMsINC Database Search


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MMsINC code: MMs01042793

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C21H21N3O4S/c1-23-14-16(29(26,27)24-12-11-15-7-3-5-9-18(15)24)13-19(23)21(25)22-17-8-4-6-10-20(17)28-2/h3-10,13-14H,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.367 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.81669	SlogP: 3.39657	Reactive groups: 0

Topological Properties
Globularity: 0.0705749	Sterimol/B1: 1.9929	Sterimol/B2: 4.14734	Sterimol/B3: 4.3641
Sterimol/B4: 8.82918	Sterimol/L: 18.4754

Surface and Volume Properties
Accessible surface: 667.364	Positive charged surface: 429.57	Negative charged surface: 237.794	Volume: 375.25
Hydrophobic surface: 559.63	Hydrophilic surface: 107.734

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.