MMsINC Database Search


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MMsINC code: MMs02612232

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S(c1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C22H23N3O2S/c1-14(2)27-19-9-5-17(6-10-19)21(26)25-18-7-11-20(12-8-18)28-22-23-15(3)13-16(4)24-22/h5-14H,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9686 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -7.03631	SlogP: 5.28414	Reactive groups: 0

Topological Properties
Globularity: 0.0301162	Sterimol/B1: 2.49106	Sterimol/B2: 2.57306	Sterimol/B3: 4.82356
Sterimol/B4: 7.02265	Sterimol/L: 21.916

Surface and Volume Properties
Accessible surface: 708.415	Positive charged surface: 426.368	Negative charged surface: 282.048	Volume: 384.375
Hydrophobic surface: 564.771	Hydrophilic surface: 143.644

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.