MMsINC Database Search


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MMsINC code: MMs03113069

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S1CCN=C1NC(=O)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18N2OS/c21-17(20-18-19-11-12-22-18)13-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7771 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -4.79562	SlogP: 3.4276	Reactive groups: 0

Topological Properties
Globularity: 0.121693	Sterimol/B1: 2.097	Sterimol/B2: 3.87376	Sterimol/B3: 4.00346
Sterimol/B4: 7.93919	Sterimol/L: 15.6188

Surface and Volume Properties
Accessible surface: 562.569	Positive charged surface: 358.658	Negative charged surface: 203.91	Volume: 302.25
Hydrophobic surface: 465.853	Hydrophilic surface: 96.716

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.