MMsINC Database Search


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MMsINC code: MMs00177327

Type: Neutral
Formula: C₂₂H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(OCC(=O)N2CCC(CC2)C(=O)N)cc1

InChI:

InChI=1/C22H27N3O5S/c1-24(15-17-5-3-2-4-6-17)31(28,29)20-9-7-19(8-10-20)30-16-21(26)25-13-11-18(12-14-25)22(23)27/h2-10,18H,11-16H2,1H3,(H2,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3496 kcal/mol

Physical Properties
Molecular Weight: 445.54 g/mol	logS: -3.77072	SlogP: 1.8764	Reactive groups: 0

Topological Properties
Globularity: 0.0290336	Sterimol/B1: 2.74732	Sterimol/B2: 3.97253	Sterimol/B3: 3.99365
Sterimol/B4: 6.80428	Sterimol/L: 22.1909

Surface and Volume Properties
Accessible surface: 726.262	Positive charged surface: 468.079	Negative charged surface: 258.183	Volume: 411.375
Hydrophobic surface: 532.821	Hydrophilic surface: 193.441

Pharmacophoric Properties
Hydrogen bond donors: 1	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.