MMsINC Database Search


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MMsINC code: MMs01964496

Type: Neutral
Formula: C₂₁H₂₃N₅O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)CC(C)C)Cn1ccnc1)c1ccccc1

InChI:

InChI=1/C21H23N5O2S/c1-16(2)13-26-20-9-8-17(24-29(27,28)18-6-4-3-5-7-18)12-19(20)23-21(26)14-25-11-10-22-15-25/h3-12,15-16,24H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5724 kcal/mol

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -4.18913	SlogP: 4.2707	Reactive groups: 0

Topological Properties
Globularity: 0.135483	Sterimol/B1: 2.99104	Sterimol/B2: 4.52791	Sterimol/B3: 4.65751
Sterimol/B4: 8.8523	Sterimol/L: 15.7192

Surface and Volume Properties
Accessible surface: 644.842	Positive charged surface: 401.16	Negative charged surface: 243.681	Volume: 386.25
Hydrophobic surface: 467.543	Hydrophilic surface: 177.299

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.