MMsINC Database Search


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MMsINC code: MMs01917332

Type: Neutral
Formula: C₂₂H₂₅NO₅S

SMILES:

S1(=O)(=O)CC(N(Cc2ccc(OC)cc2)C(=O)\C=C\c2ccc(OC)cc2)CC1

InChI:

InChI=1/C22H25NO5S/c1-27-20-8-3-17(4-9-20)7-12-22(24)23(19-13-14-29(25,26)16-19)15-18-5-10-21(28-2)11-6-18/h3-12,19H,13-16H2,1-2H3/b12-7+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.67 kcal/mol

Physical Properties
Molecular Weight: 415.51 g/mol	logS: -4.26128	SlogP: 3.1993	Reactive groups: 0

Topological Properties
Globularity: 0.111582	Sterimol/B1: 2.15594	Sterimol/B2: 4.33918	Sterimol/B3: 6.50362
Sterimol/B4: 6.85776	Sterimol/L: 19.04

Surface and Volume Properties
Accessible surface: 662.761	Positive charged surface: 420.096	Negative charged surface: 242.665	Volume: 385.5
Hydrophobic surface: 547.476	Hydrophilic surface: 115.285

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.