MMsINC Database Search


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MMsINC code: MMs01126546

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(C)c1ccc(NC(=O)N(Cc2ccccc2)Cc2oc(cc2)C)cc1

InChI:

InChI=1/C21H22N2O2S/c1-16-8-11-19(25-16)15-23(14-17-6-4-3-5-7-17)21(24)22-18-9-12-20(26-2)13-10-18/h3-13H,14-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3114 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.94436	SlogP: 6.07702	Reactive groups: 0

Topological Properties
Globularity: 0.115615	Sterimol/B1: 2.23952	Sterimol/B2: 2.51532	Sterimol/B3: 5.39231
Sterimol/B4: 12.0815	Sterimol/L: 16.1034

Surface and Volume Properties
Accessible surface: 657.795	Positive charged surface: 363.448	Negative charged surface: 294.347	Volume: 361.875
Hydrophobic surface: 578.275	Hydrophilic surface: 79.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.