MMsINC Database Search


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MMsINC code: MMs00203565

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

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

InChI:

InChI=1/C22H23N3O3S/c1-17-5-9-20(10-6-17)25(29(27,28)21-11-7-18(2)8-12-21)16-22(26)24-15-19-4-3-13-23-14-19/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)=83.2989 kcal/mol

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

Topological Properties
Globularity: 0.0909046	Sterimol/B1: 2.053	Sterimol/B2: 3.09213	Sterimol/B3: 5.08443
Sterimol/B4: 11.7168	Sterimol/L: 17.5113

Surface and Volume Properties
Accessible surface: 702.433	Positive charged surface: 437.264	Negative charged surface: 265.169	Volume: 387.375
Hydrophobic surface: 595.565	Hydrophilic surface: 106.868

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.