MMsINC Database Search


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MMsINC code: MMs01867160

Type: Neutral
Formula: C₂₁H₁₉N₅O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C21H19N5O2S/c1-14-8-9-18(28-2)17(10-14)25-19(27)12-29-21-16-11-24-26(20(16)22-13-23-21)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.251 kcal/mol

Physical Properties
Molecular Weight: 405.482 g/mol	logS: -6.90622	SlogP: 3.86332	Reactive groups: 0

Topological Properties
Globularity: 0.00788388	Sterimol/B1: 1.969	Sterimol/B2: 2.60613	Sterimol/B3: 3.1293
Sterimol/B4: 8.91239	Sterimol/L: 21.5314

Surface and Volume Properties
Accessible surface: 688.562	Positive charged surface: 457.278	Negative charged surface: 226.425	Volume: 373.5
Hydrophobic surface: 553.069	Hydrophilic surface: 135.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.