MMsINC Database Search


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MMsINC code: MMs03389316

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S1\C(=C\c2oc(cc2)C)\C(=O)N=C1Nc1ccc(cc1)CC

InChI:

InChI=1/C17H16N2O2S/c1-3-12-5-7-13(8-6-12)18-17-19-16(20)15(22-17)10-14-9-4-11(2)21-14/h4-10H,3H2,1-2H3,(H,18,19,20)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0942 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -6.06339	SlogP: 4.23279	Reactive groups: 0

Topological Properties
Globularity: 0.017515	Sterimol/B1: 2.31293	Sterimol/B2: 3.86756	Sterimol/B3: 4.16735
Sterimol/B4: 4.89842	Sterimol/L: 18.8569

Surface and Volume Properties
Accessible surface: 577.945	Positive charged surface: 327.039	Negative charged surface: 250.906	Volume: 295.5
Hydrophobic surface: 439.156	Hydrophilic surface: 138.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.