MMsINC Database Search


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MMsINC code: MMs01613180

Type: Neutral
Formula: C₂₂H₂₅NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(Oc2ccc(cc2)C(=O)CC)=O)c(cc1)C

InChI:

InChI=1/C22H25NO5S/c1-3-21(24)17-8-10-18(11-9-17)28-22(25)20-15-19(12-7-16(20)2)29(26,27)23-13-5-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8975 kcal/mol

Physical Properties
Molecular Weight: 415.51 g/mol	logS: -5.15461	SlogP: 3.98152	Reactive groups: 0

Topological Properties
Globularity: 0.0460232	Sterimol/B1: 3.81474	Sterimol/B2: 4.03157	Sterimol/B3: 4.28245
Sterimol/B4: 7.71249	Sterimol/L: 20.3285

Surface and Volume Properties
Accessible surface: 698.472	Positive charged surface: 436.957	Negative charged surface: 261.516	Volume: 386.125
Hydrophobic surface: 570.431	Hydrophilic surface: 128.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.