MMsINC Database Search


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MMsINC code: MMs00210724

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1cc(cc(c1)C)C)c1ccccc1

InChI:

InChI=1/C22H23N3O3S/c1-17-12-18(2)14-20(13-17)25(29(27,28)21-6-4-3-5-7-21)16-22(26)24-15-19-8-10-23-11-9-19/h3-14H,15-16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1874 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.75247	SlogP: 3.47654	Reactive groups: 0

Topological Properties
Globularity: 0.148427	Sterimol/B1: 2.02464	Sterimol/B2: 3.91536	Sterimol/B3: 7.02553
Sterimol/B4: 9.64518	Sterimol/L: 16.4473

Surface and Volume Properties
Accessible surface: 693.245	Positive charged surface: 436.878	Negative charged surface: 256.367	Volume: 387.875
Hydrophobic surface: 589.674	Hydrophilic surface: 103.571

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.