MMsINC Database Search


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MMsINC code: MMs00241838

Type: Neutral
Formula: C₂₃H₂₃N₅OS

SMILES:

S(CC(=O)Nc1c(cccc1C)CC)c1ncnc2n(ncc12)-c1ccccc1C

InChI:

InChI=1/C23H23N5OS/c1-4-17-10-7-9-16(3)21(17)27-20(29)13-30-23-18-12-26-28(22(18)24-14-25-23)19-11-6-5-8-15(19)2/h5-12,14H,4,13H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.973 kcal/mol

Physical Properties
Molecular Weight: 417.537 g/mol	logS: -7.37855	SlogP: 4.72551	Reactive groups: 0

Topological Properties
Globularity: 0.0230278	Sterimol/B1: 2.25579	Sterimol/B2: 2.56418	Sterimol/B3: 4.90013
Sterimol/B4: 7.44885	Sterimol/L: 21.394

Surface and Volume Properties
Accessible surface: 704.128	Positive charged surface: 445.813	Negative charged surface: 252.749	Volume: 401.625
Hydrophobic surface: 573.274	Hydrophilic surface: 130.854

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.