MMsINC Database Search


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MMsINC code: MMs02590706

Type: Neutral
Formula: C₂₃H₂₃N₃O₂S

SMILES:

S\C(=N/N=C/c1cccc(OC)c1OCc1ccc(cc1)C)\Nc1ccccc1

InChI:

InChI=1/C23H23N3O2S/c1-17-11-13-18(14-12-17)16-28-22-19(7-6-10-21(22)27-2)15-24-26-23(29)25-20-8-4-3-5-9-20/h3-15H,16H2,1-2H3,(H2,25,26,29)/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.382 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -7.07588	SlogP: 5.58082	Reactive groups: 0

Topological Properties
Globularity: 0.0424289	Sterimol/B1: 2.03918	Sterimol/B2: 3.23122	Sterimol/B3: 3.67191
Sterimol/B4: 13.0093	Sterimol/L: 16.4945

Surface and Volume Properties
Accessible surface: 716.858	Positive charged surface: 434.335	Negative charged surface: 282.523	Volume: 399.5
Hydrophobic surface: 606.347	Hydrophilic surface: 110.511

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

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Ions/Tautomers related molecules: no related molecules available.