MMsINC Database Search


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MMsINC code: MMs00102548

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

S(CC(=O)N\N=C\c1cc(O)ccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C18H15N3O2S/c22-15-7-1-4-13(10-15)11-20-21-17(23)12-24-16-8-2-5-14-6-3-9-19-18(14)16/h1-11,22H,12H2,(H,21,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.153 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -4.81258	SlogP: 3.1828	Reactive groups: 0

Topological Properties
Globularity: 0.0018647	Sterimol/B1: 2.36252	Sterimol/B2: 2.38743	Sterimol/B3: 2.56338
Sterimol/B4: 7.29767	Sterimol/L: 20.3267

Surface and Volume Properties
Accessible surface: 608.196	Positive charged surface: 359.224	Negative charged surface: 243.436	Volume: 312.625
Hydrophobic surface: 429.013	Hydrophilic surface: 179.183

Pharmacophoric Properties
Hydrogen bond donors: 2	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.