MMsINC Database Search


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MMsINC code: MMs00214741

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1[nH]cc(n1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3674 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -6.05423	SlogP: 3.8161	Reactive groups: 0

Topological Properties
Globularity: 0.0106833	Sterimol/B1: 2.02198	Sterimol/B2: 3.51839	Sterimol/B3: 3.5244
Sterimol/B4: 6.75552	Sterimol/L: 20.1098

Surface and Volume Properties
Accessible surface: 618.852	Positive charged surface: 378.955	Negative charged surface: 239.896	Volume: 320.375
Hydrophobic surface: 462.079	Hydrophilic surface: 156.773

Pharmacophoric Properties
Hydrogen bond donors: 3	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.