MMsINC Database Search


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MMsINC code: MMs01138249

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

s1cccc1C(=O)\N=C(/OCC(C)C)\NCc1ncccc1

InChI:

InChI=1/C16H19N3O2S/c1-12(2)11-21-16(18-10-13-6-3-4-8-17-13)19-15(20)14-7-5-9-22-14/h3-9,12H,10-11H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6986 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -3.29001	SlogP: 3.3681	Reactive groups: 0

Topological Properties
Globularity: 0.0934399	Sterimol/B1: 3.25852	Sterimol/B2: 4.01897	Sterimol/B3: 4.13707
Sterimol/B4: 8.6863	Sterimol/L: 15.2927

Surface and Volume Properties
Accessible surface: 599.009	Positive charged surface: 360.984	Negative charged surface: 238.026	Volume: 307.375
Hydrophobic surface: 492.289	Hydrophilic surface: 106.72

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.