MMsINC Database Search


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MMsINC code: MMs00708140

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)CC(OC)=O)Nc1nc(ccc1)C

InChI:

InChI=1/C16H17N3O2S/c1-11-4-3-5-14(17-11)19-16(22)18-13-8-6-12(7-9-13)10-15(20)21-2/h3-9H,10H2,1-2H3,(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.233 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -4.2784	SlogP: 2.91439	Reactive groups: 1

Topological Properties
Globularity: 0.0334699	Sterimol/B1: 2.03398	Sterimol/B2: 3.17251	Sterimol/B3: 3.85839
Sterimol/B4: 6.69195	Sterimol/L: 18.9092

Surface and Volume Properties
Accessible surface: 576.363	Positive charged surface: 379.281	Negative charged surface: 197.082	Volume: 298.125
Hydrophobic surface: 447.25	Hydrophilic surface: 129.113

Pharmacophoric Properties
Hydrogen bond donors: 2	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.