MMsINC Database Search


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MMsINC code: MMs00988431

Type: Neutral
Formula: C₂₂H₂₅NO₅S

SMILES:

S1(=O)(=O)CC(N(C(=O)c2cc(OC)cc(OC)c2)c2ccc(cc2)C(C)C)C=C1

InChI:

InChI=1/C22H25NO5S/c1-15(2)16-5-7-18(8-6-16)23(19-9-10-29(25,26)14-19)22(24)17-11-20(27-3)13-21(12-17)28-4/h5-13,15,19H,14H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=302.443 kcal/mol

Physical Properties
Molecular Weight: 415.51 g/mol	logS: -5.38658	SlogP: 3.7847	Reactive groups: 0

Topological Properties
Globularity: 0.0646406	Sterimol/B1: 3.41172	Sterimol/B2: 3.52018	Sterimol/B3: 4.75681
Sterimol/B4: 7.27425	Sterimol/L: 17.6037

Surface and Volume Properties
Accessible surface: 660.027	Positive charged surface: 413.861	Negative charged surface: 246.166	Volume: 379.375
Hydrophobic surface: 495.239	Hydrophilic surface: 164.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.