MMsINC Database Search


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MMsINC code: MMs00086357

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S=C1NC(C(C(=O)Nc2ccccc2)=C(N1)C)c1ccc(O)cc1

InChI:

InChI=1/C18H17N3O2S/c1-11-15(17(23)20-13-5-3-2-4-6-13)16(21-18(24)19-11)12-7-9-14(22)10-8-12/h2-10,16,22H,1H3,(H,20,23)(H2,19,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4516 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.96051	SlogP: 2.9192	Reactive groups: 0

Topological Properties
Globularity: 0.18922	Sterimol/B1: 2.51125	Sterimol/B2: 3.17084	Sterimol/B3: 4.50274
Sterimol/B4: 9.83592	Sterimol/L: 15.2504

Surface and Volume Properties
Accessible surface: 564.022	Positive charged surface: 295.284	Negative charged surface: 268.737	Volume: 314.375
Hydrophobic surface: 375.697	Hydrophilic surface: 188.325

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.