MMsINC Database Search


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MMsINC code: MMs03579920

Type: Neutral
Formula: C₂₂H₂₅NO₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)\C=C/C(OCC(=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C22H25NO6S/c1-4-23(5-2)30(26,27)20-13-6-17(7-14-20)8-15-22(25)29-16-21(24)18-9-11-19(28-3)12-10-18/h6-15H,4-5,16H2,1-3H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.445 kcal/mol

Physical Properties
Molecular Weight: 431.509 g/mol	logS: -4.99004	SlogP: 3.165	Reactive groups: 0

Topological Properties
Globularity: 0.0379234	Sterimol/B1: 3.7765	Sterimol/B2: 4.08582	Sterimol/B3: 5.92062
Sterimol/B4: 6.05221	Sterimol/L: 19.2906

Surface and Volume Properties
Accessible surface: 718.27	Positive charged surface: 448.327	Negative charged surface: 269.943	Volume: 400.375
Hydrophobic surface: 554.034	Hydrophilic surface: 164.236

Pharmacophoric Properties
Hydrogen bond donors: 0	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.