MMsINC Database Search


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MMsINC code: MMs00235811

Type: Neutral
Formula: C₂₁H₂₄N₄OS

SMILES:

S(C)c1ccc(NC(=O)N2CCC(CC2)c2[nH]c3c(n2)cc(cc3)C)cc1

InChI:

InChI=1/C21H24N4OS/c1-14-3-8-18-19(13-14)24-20(23-18)15-9-11-25(12-10-15)21(26)22-16-4-6-17(27-2)7-5-16/h3-8,13,15H,9-12H2,1-2H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7666 kcal/mol

Physical Properties
Molecular Weight: 380.516 g/mol	logS: -5.32535	SlogP: 5.00472	Reactive groups: 0

Topological Properties
Globularity: 0.0495682	Sterimol/B1: 3.63043	Sterimol/B2: 3.86913	Sterimol/B3: 3.90847
Sterimol/B4: 5.64028	Sterimol/L: 21.5662

Surface and Volume Properties
Accessible surface: 673.137	Positive charged surface: 419.425	Negative charged surface: 253.712	Volume: 369
Hydrophobic surface: 558.89	Hydrophilic surface: 114.247

Pharmacophoric Properties
Hydrogen bond donors: 3	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.