MMsINC Database Search


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MMsINC code: MMs00985543

Type: Neutral
Formula: C₂₁H₂₂N₂O₅S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O5S/c1-14-4-6-16(7-5-14)21-23-19(15(2)28-21)12-29(25,26)13-20(24)22-17-8-10-18(27-3)11-9-17/h4-11H,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6454 kcal/mol

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -5.95684	SlogP: 3.78694	Reactive groups: 0

Topological Properties
Globularity: 0.0371289	Sterimol/B1: 2.23779	Sterimol/B2: 3.82598	Sterimol/B3: 4.04769
Sterimol/B4: 8.65026	Sterimol/L: 22.9968

Surface and Volume Properties
Accessible surface: 716.234	Positive charged surface: 445.195	Negative charged surface: 271.039	Volume: 380.25
Hydrophobic surface: 594.421	Hydrophilic surface: 121.813

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.