MMsINC Database Search


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MMsINC code: MMs02735637

Type: Neutral
Formula: C₂₁H₂₂N₄O₂S

SMILES:

s1cc(nc1NC(=O)CN(C(=O)c1cccnc1)CC(C)C)-c1ccccc1

InChI:

InChI=1/C21H22N4O2S/c1-15(2)12-25(20(27)17-9-6-10-22-11-17)13-19(26)24-21-23-18(14-28-21)16-7-4-3-5-8-16/h3-11,14-15H,12-13H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.548 kcal/mol

Physical Properties
Molecular Weight: 394.499 g/mol	logS: -4.76061	SlogP: 3.942	Reactive groups: 0

Topological Properties
Globularity: 0.0710482	Sterimol/B1: 2.29125	Sterimol/B2: 3.81144	Sterimol/B3: 4.56226
Sterimol/B4: 10.2882	Sterimol/L: 18.2577

Surface and Volume Properties
Accessible surface: 663.143	Positive charged surface: 402.322	Negative charged surface: 260.821	Volume: 373.375
Hydrophobic surface: 531.488	Hydrophilic surface: 131.655

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.