MMsINC Database Search


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MMsINC code: MMs00943769

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C22H24N2O3S/c1-14-8-10-18(11-9-14)22-23-19(17(4)27-22)12-28(26)13-20(25)24-21-15(2)6-5-7-16(21)3/h5-11H,12-13H2,1-4H3,(H,24,25)/t28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.389 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -6.37688	SlogP: 4.72908	Reactive groups: 0

Topological Properties
Globularity: 0.0304773	Sterimol/B1: 2.9405	Sterimol/B2: 3.14203	Sterimol/B3: 3.79021
Sterimol/B4: 8.08614	Sterimol/L: 21.2467

Surface and Volume Properties
Accessible surface: 703.331	Positive charged surface: 431.128	Negative charged surface: 272.203	Volume: 383.125
Hydrophobic surface: 619.847	Hydrophilic surface: 83.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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.