MMsINC Database Search


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MMsINC code: MMs02793656

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)c1ccc(cc1)C(C)C)-c1ccc(OCC)cc1

InChI:

InChI=1/C22H24N2O2S/c1-5-26-19-12-10-17(11-13-19)20-15(4)27-22(23-20)24-21(25)18-8-6-16(7-9-18)14(2)3/h6-14H,5H2,1-4H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2592 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -7.41676	SlogP: 5.89292	Reactive groups: 0

Topological Properties
Globularity: 0.0176779	Sterimol/B1: 2.46735	Sterimol/B2: 3.47427	Sterimol/B3: 3.7723
Sterimol/B4: 7.64582	Sterimol/L: 22.2921

Surface and Volume Properties
Accessible surface: 688.792	Positive charged surface: 424.873	Negative charged surface: 263.919	Volume: 377
Hydrophobic surface: 555.667	Hydrophilic surface: 133.125

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.