MMsINC Database Search


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MMsINC code: MMs02764220

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C22H23N3O4S/c1-16-5-6-17(2)21(12-16)25-30(27,28)20-9-7-19(8-10-20)29-15-22(26)24-14-18-4-3-11-23-13-18/h3-13,25H,14-15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2691 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -4.41382	SlogP: 3.46084	Reactive groups: 0

Topological Properties
Globularity: 0.0798476	Sterimol/B1: 2.50661	Sterimol/B2: 2.92492	Sterimol/B3: 6.40678
Sterimol/B4: 9.03421	Sterimol/L: 18.693

Surface and Volume Properties
Accessible surface: 714.583	Positive charged surface: 432.473	Negative charged surface: 282.109	Volume: 393.375
Hydrophobic surface: 558.918	Hydrophilic surface: 155.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.