MMsINC Database Search


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MMsINC code: MMs00727696

Type: Neutral
Formula: C₁₉H₁₉N₅O₂S

SMILES:

S=C(Nc1cc2OC(=O)C=C(c2cc1)C)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C19H19N5O2S/c1-13-11-17(25)26-16-12-14(3-4-15(13)16)22-19(27)24-9-7-23(8-10-24)18-20-5-2-6-21-18/h2-6,11-12H,7-10H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.133 kcal/mol

Physical Properties
Molecular Weight: 381.46 g/mol	logS: -5.86749	SlogP: 2.3179	Reactive groups: 0

Topological Properties
Globularity: 0.037851	Sterimol/B1: 2.26839	Sterimol/B2: 3.36181	Sterimol/B3: 4.62971
Sterimol/B4: 6.41364	Sterimol/L: 19.6255

Surface and Volume Properties
Accessible surface: 623.968	Positive charged surface: 417.491	Negative charged surface: 206.477	Volume: 343.875
Hydrophobic surface: 464.937	Hydrophilic surface: 159.031

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.