MMsINC Database Search


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MMsINC code: MMs00148576

Type: Neutral
Formula: C₁₉H₁₉N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nc2n(c3c(c2nn1)cccc3)CCC

InChI:

InChI=1/C19H19N5O2S/c1-2-9-24-15-8-4-3-7-14(15)17-18(24)21-19(23-22-17)27-12-16(25)20-11-13-6-5-10-26-13/h3-8,10H,2,9,11-12H2,1H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5581 kcal/mol

Physical Properties
Molecular Weight: 381.46 g/mol	logS: -6.88861	SlogP: 3.9238	Reactive groups: 0

Topological Properties
Globularity: 0.0181507	Sterimol/B1: 2.13367	Sterimol/B2: 2.9758	Sterimol/B3: 3.79335
Sterimol/B4: 9.66232	Sterimol/L: 19.9424

Surface and Volume Properties
Accessible surface: 672.738	Positive charged surface: 376.918	Negative charged surface: 290.26	Volume: 351.625
Hydrophobic surface: 487.625	Hydrophilic surface: 185.113

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.