MMsINC Database Search


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MMsINC code: MMs01277645

Type: Neutral
Formula: C₂₄H₁₉NO₇S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(OCC1=CC(Oc2c1ccc(O)c2)=O)
=O

InChI:

InChI=1/C24H19NO7S/c1-25(18-7-3-2-4-8-18)33(29,30)20-9-5-6-16(12-20)24(28)31-15-17-13-23(27)32-22-14-19(26)10-11-21(17)22/h2-14,26H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.181 kcal/mol

Physical Properties
Molecular Weight: 465.482 g/mol	logS: -6.33213	SlogP: 3.3767	Reactive groups: 0

Topological Properties
Globularity: 0.0337662	Sterimol/B1: 2.19667	Sterimol/B2: 3.27323	Sterimol/B3: 4.57879
Sterimol/B4: 8.0746	Sterimol/L: 21.8706

Surface and Volume Properties
Accessible surface: 714.985	Positive charged surface: 371.748	Negative charged surface: 343.236	Volume: 405.375
Hydrophobic surface: 501.131	Hydrophilic surface: 213.854

Pharmacophoric Properties
Hydrogen bond donors: 1	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.