MMsINC Database Search


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MMsINC code: MMs01867365

Type: Neutral
Formula: C₂₁H₁₉N₅O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C21H19N5O2S/c1-28-17-9-5-8-16(10-17)25-19(27)13-29-21-18-11-24-26(20(18)22-14-23-21)12-15-6-3-2-4-7-15/h2-11,14H,12-13H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.865 kcal/mol

Physical Properties
Molecular Weight: 405.482 g/mol	logS: -6.37634	SlogP: 3.8804	Reactive groups: 0

Topological Properties
Globularity: 0.0372543	Sterimol/B1: 3.47915	Sterimol/B2: 3.50089	Sterimol/B3: 5.13344
Sterimol/B4: 5.39095	Sterimol/L: 21.8966

Surface and Volume Properties
Accessible surface: 692.177	Positive charged surface: 469.255	Negative charged surface: 216.659	Volume: 375.875
Hydrophobic surface: 533.952	Hydrophilic surface: 158.225

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.