MMsINC Database Search


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MMsINC code: MMs02562472

Type: Neutral
Formula: C₂₃H₂₁NO₄S

SMILES:

s1c(cc(C(OCC)=O)c1NC(=O)\C=C\c1ccccc1OC)-c1ccccc1

InChI:

InChI=1/C23H21NO4S/c1-3-28-23(26)18-15-20(17-10-5-4-6-11-17)29-22(18)24-21(25)14-13-16-9-7-8-12-19(16)27-2/h4-15H,3H2,1-2H3,(H,24,25)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.067 kcal/mol

Physical Properties
Molecular Weight: 407.49 g/mol	logS: -6.9802	SlogP: 5.2523	Reactive groups: 0

Topological Properties
Globularity: 0.00369812	Sterimol/B1: 2.37654	Sterimol/B2: 2.38412	Sterimol/B3: 2.57408
Sterimol/B4: 12.1355	Sterimol/L: 19.1299

Surface and Volume Properties
Accessible surface: 725.318	Positive charged surface: 429.68	Negative charged surface: 295.638	Volume: 387.375
Hydrophobic surface: 629.04	Hydrophilic surface: 96.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.