MMsINC Database Search


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MMsINC code: MMs01511827

Type: Neutral
Formula: C₂₃H₂₃NO₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(Oc1ccc(Oc2ccccc2)cc1)=O

InChI:

InChI=1/C23H23NO5S/c1-3-24(4-2)30(26,27)22-16-10-18(11-17-22)23(25)29-21-14-12-20(13-15-21)28-19-8-6-5-7-9-19/h5-17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6728 kcal/mol

Physical Properties
Molecular Weight: 425.505 g/mol	logS: -5.84963	SlogP: 4.7286	Reactive groups: 0

Topological Properties
Globularity: 0.0491148	Sterimol/B1: 2.45705	Sterimol/B2: 2.63996	Sterimol/B3: 5.22755
Sterimol/B4: 7.07418	Sterimol/L: 20.7742

Surface and Volume Properties
Accessible surface: 707.186	Positive charged surface: 401.45	Negative charged surface: 305.736	Volume: 398.5
Hydrophobic surface: 582.246	Hydrophilic surface: 124.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.