MMsINC Database Search


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MMsINC code: MMs01026054

Type: Neutral
Formula: C₁₉H₁₈N₄O₂S

SMILES:

s1cccc1CNC(=O)CCCN1c2ncccc2-n2c(ccc2)C1=O

InChI:

InChI=1/C19H18N4O2S/c24-17(21-13-14-5-4-12-26-14)8-3-11-23-18-15(6-1-9-20-18)22-10-2-7-16(22)19(23)25/h1-2,4-7,9-10,12H,3,8,11,13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.019 kcal/mol

Physical Properties
Molecular Weight: 366.445 g/mol	logS: -2.80134	SlogP: 3.257	Reactive groups: 0

Topological Properties
Globularity: 0.0331327	Sterimol/B1: 2.42779	Sterimol/B2: 3.17893	Sterimol/B3: 3.69538
Sterimol/B4: 8.35236	Sterimol/L: 19.5535

Surface and Volume Properties
Accessible surface: 636.051	Positive charged surface: 359.979	Negative charged surface: 276.072	Volume: 339.875
Hydrophobic surface: 513.959	Hydrophilic surface: 122.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.