MMsINC Database Search


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MMsINC code: MMs02655710

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S1CCN(C(=O)Cc2ccc(OC)cc2)C1c1ccncc1

InChI:

InChI=1/C17H18N2O2S/c1-21-15-4-2-13(3-5-15)12-16(20)19-10-11-22-17(19)14-6-8-18-9-7-14/h2-9,17H,10-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8981 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -3.06808	SlogP: 3.00237	Reactive groups: 0

Topological Properties
Globularity: 0.113201	Sterimol/B1: 3.11537	Sterimol/B2: 4.60061	Sterimol/B3: 4.85797
Sterimol/B4: 5.71167	Sterimol/L: 15.2954

Surface and Volume Properties
Accessible surface: 560.845	Positive charged surface: 401.444	Negative charged surface: 159.401	Volume: 300.5
Hydrophobic surface: 475.098	Hydrophilic surface: 85.747

Pharmacophoric Properties
Hydrogen bond donors: 0	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.