MMsINC Database Search


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MMsINC code: MMs03414314

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

S(=O)(CC)c1ccc(cc1)-c1nc2n(CCC2)c1-c1ccncc1

InChI:

InChI=1/C19H19N3OS/c1-2-24(23)16-7-5-14(6-8-16)18-19(15-9-11-20-12-10-15)22-13-3-4-17(22)21-18/h5-12H,2-4,13H2,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7799 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -4.25017	SlogP: 3.95217	Reactive groups: 0

Topological Properties
Globularity: 0.0605623	Sterimol/B1: 2.37652	Sterimol/B2: 4.39468	Sterimol/B3: 4.61756
Sterimol/B4: 6.56913	Sterimol/L: 16.7347

Surface and Volume Properties
Accessible surface: 583.481	Positive charged surface: 428.681	Negative charged surface: 154.8	Volume: 323.125
Hydrophobic surface: 482.184	Hydrophilic surface: 101.297

Pharmacophoric Properties
Hydrogen bond donors: 0	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.