MMsINC Database Search


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MMsINC code: MMs01264956

Type: Neutral
Formula: C₂₃H₂₄N₄OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1nnc(n1CC=C)-c1cc(ccc1)C

InChI:

InChI=1/C23H24N4OS/c1-3-13-27-22(19-10-6-8-17(2)15-19)24-25-23(27)29-16-21(28)26-14-7-11-18-9-4-5-12-20(18)26/h3-6,8-10,12,15H,1,7,11,13-14,16H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.191 kcal/mol

Physical Properties
Molecular Weight: 404.538 g/mol	logS: -7.43242	SlogP: 4.77739	Reactive groups: 0

Topological Properties
Globularity: 0.0219666	Sterimol/B1: 2.33166	Sterimol/B2: 2.56444	Sterimol/B3: 4.07853
Sterimol/B4: 8.81681	Sterimol/L: 20.3673

Surface and Volume Properties
Accessible surface: 698.52	Positive charged surface: 415.867	Negative charged surface: 282.652	Volume: 393.25
Hydrophobic surface: 560.03	Hydrophilic surface: 138.49

Pharmacophoric Properties
Hydrogen bond donors: 0	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.