MMsINC Database Search


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MMsINC code: MMs02403368

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S1CC(C(=O)Nc2ccccc2)=C(Nc2ccccc2)C1

InChI:

InChI=1/C17H16N2OS/c20-17(19-14-9-5-2-6-10-14)15-11-21-12-16(15)18-13-7-3-1-4-8-13/h1-10,18H,11-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.042 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -4.89945	SlogP: 3.7381	Reactive groups: 0

Topological Properties
Globularity: 0.0688124	Sterimol/B1: 2.78157	Sterimol/B2: 3.04526	Sterimol/B3: 4.28827
Sterimol/B4: 7.96307	Sterimol/L: 14.838

Surface and Volume Properties
Accessible surface: 533.901	Positive charged surface: 302.825	Negative charged surface: 231.077	Volume: 286.25
Hydrophobic surface: 429.927	Hydrophilic surface: 103.974

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