MMsINC Database Search


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MMsINC code: MMs02700728

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S(CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H20N2O2S/c26-22-21(16-17-28-20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.49 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -6.40617	SlogP: 4.78	Reactive groups: 0

Topological Properties
Globularity: 0.0552777	Sterimol/B1: 3.07221	Sterimol/B2: 3.136	Sterimol/B3: 4.14299
Sterimol/B4: 7.96137	Sterimol/L: 18.5543

Surface and Volume Properties
Accessible surface: 649.09	Positive charged surface: 352.447	Negative charged surface: 296.643	Volume: 371.875
Hydrophobic surface: 557.496	Hydrophilic surface: 91.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02700729
PUBCHEM-ZINC00538446