MMsINC Database Search


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MMsINC code: MMs00659716

Type: Neutral
Formula: C₂₃H₂₂N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)C(OC)=O)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C23H22N2O2S/c1-27-22(26)20-12-14-21(15-13-20)24-23(28)25(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.764 kcal/mol

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -6.69331	SlogP: 5.4052	Reactive groups: 0

Topological Properties
Globularity: 0.070215	Sterimol/B1: 3.58076	Sterimol/B2: 4.19031	Sterimol/B3: 6.12089
Sterimol/B4: 8.15914	Sterimol/L: 17.2583

Surface and Volume Properties
Accessible surface: 663.188	Positive charged surface: 389.096	Negative charged surface: 274.093	Volume: 382
Hydrophobic surface: 571.658	Hydrophilic surface: 91.53

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

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Ions/Tautomers related molecules: no related molecules available.