MMsINC Database Search


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MMsINC code: MMs00228834

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)CC(=O)NCc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O3S/c1-18-5-9-20(10-6-18)16-26(30(28,29)22-11-7-19(2)8-12-22)17-23(27)25-15-21-4-3-13-24-14-21/h3-14H,15-17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2048 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -4.69651	SlogP: 3.73854	Reactive groups: 0

Topological Properties
Globularity: 0.125081	Sterimol/B1: 2.45861	Sterimol/B2: 2.65357	Sterimol/B3: 6.69464
Sterimol/B4: 8.85857	Sterimol/L: 17.3782

Surface and Volume Properties
Accessible surface: 699.63	Positive charged surface: 430.17	Negative charged surface: 269.46	Volume: 406.125
Hydrophobic surface: 579.219	Hydrophilic surface: 120.411

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.