MMsINC Database Search


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MMsINC code: MMs01616507

Type: Neutral
Formula: C₂₁H₁₇NO₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(Oc1cc2c3c(oc2cc1)cccc3)=O

InChI:

InChI=1/C21H17NO5S/c1-22(2)28(24,25)16-10-7-14(8-11-16)21(23)26-15-9-12-20-18(13-15)17-5-3-4-6-19(17)27-20/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3837 kcal/mol

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -6.70451	SlogP: 4.0555	Reactive groups: 0

Topological Properties
Globularity: 0.0401557	Sterimol/B1: 2.68972	Sterimol/B2: 3.30292	Sterimol/B3: 4.61345
Sterimol/B4: 7.12434	Sterimol/L: 19.3414

Surface and Volume Properties
Accessible surface: 651.077	Positive charged surface: 374.333	Negative charged surface: 263.714	Volume: 354.125
Hydrophobic surface: 550.95	Hydrophilic surface: 100.127

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.