MMsINC Database Search


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MMsINC code: MMs00245327

Type: Neutral
Formula: C₂₄H₂₃N₃O₂S

SMILES:

s1c2N=C(NC(=O)c2c(C)c1C)CN(C(=O)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C24H23N3O2S/c1-16-17(2)30-23-21(16)22(28)25-20(26-23)15-27(14-13-18-9-5-3-6-10-18)24(29)19-11-7-4-8-12-19/h3-12H,13-15H2,1-2H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.851 kcal/mol

Physical Properties
Molecular Weight: 417.533 g/mol	logS: -6.29417	SlogP: 4.52341	Reactive groups: 0

Topological Properties
Globularity: 0.119327	Sterimol/B1: 3.50607	Sterimol/B2: 3.53708	Sterimol/B3: 5.35291
Sterimol/B4: 10.4062	Sterimol/L: 15.9469

Surface and Volume Properties
Accessible surface: 690.917	Positive charged surface: 378.788	Negative charged surface: 312.129	Volume: 399.625
Hydrophobic surface: 598.794	Hydrophilic surface: 92.123

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.