MMsINC Database Search


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MMsINC code: MMs00940670

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccc(cc1)CC)CC(=O)NCc1ccccc1

InChI:

InChI=1/C22H24N2O3S/c1-3-17-9-11-19(12-10-17)22-24-20(16(2)27-22)14-28(26)15-21(25)23-13-18-7-5-4-6-8-18/h4-12H,3,13-15H2,1-2H3,(H,23,25)/t28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9869 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -6.5152	SlogP: 4.31029	Reactive groups: 0

Topological Properties
Globularity: 0.0224986	Sterimol/B1: 2.22228	Sterimol/B2: 2.50508	Sterimol/B3: 4.55628
Sterimol/B4: 8.5884	Sterimol/L: 23.3653

Surface and Volume Properties
Accessible surface: 728.24	Positive charged surface: 454.082	Negative charged surface: 274.158	Volume: 385.625
Hydrophobic surface: 596.303	Hydrophilic surface: 131.937

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.