MMsINC Database Search


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MMsINC code: MMs00985122

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C22H22N2O3S/c1-15-6-5-8-18(12-15)22-23-19(16(2)27-22)13-28(26)14-21(25)24-11-10-17-7-3-4-9-20(17)24/h3-9,12H,10-11,13-14H2,1-2H3/t28-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.169 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.13382	SlogP: 4.06281	Reactive groups: 0

Topological Properties
Globularity: 0.0605224	Sterimol/B1: 3.86228	Sterimol/B2: 4.8005	Sterimol/B3: 5.15616
Sterimol/B4: 5.39064	Sterimol/L: 20.8727

Surface and Volume Properties
Accessible surface: 687.059	Positive charged surface: 426.343	Negative charged surface: 260.716	Volume: 373.75
Hydrophobic surface: 602.569	Hydrophilic surface: 84.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.