MMsINC Database Search


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MMsINC code: MMs00852671

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

s1c2nc3cc(ccc3cc2cc1C(=O)NC1CCCC1)C

InChI:

InChI=1/C18H18N2OS/c1-11-6-7-12-9-13-10-16(22-18(13)20-15(12)8-11)17(21)19-14-4-2-3-5-14/h6-10,14H,2-5H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9004 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -5.96724	SlogP: 4.43032	Reactive groups: 0

Topological Properties
Globularity: 0.0239395	Sterimol/B1: 2.44203	Sterimol/B2: 3.37905	Sterimol/B3: 3.63034
Sterimol/B4: 5.78258	Sterimol/L: 18.5361

Surface and Volume Properties
Accessible surface: 561.59	Positive charged surface: 324.25	Negative charged surface: 226.986	Volume: 299.5
Hydrophobic surface: 494.8	Hydrophilic surface: 66.79

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.