MMsINC Database Search


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MMsINC code: MMs02037983

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S(=O)(=O)(CCC)c1nc2c(n1Cc1ccccc1C)cccc2

InChI:

InChI=1/C18H20N2O2S/c1-3-12-23(21,22)18-19-16-10-6-7-11-17(16)20(18)13-15-9-5-4-8-14(15)2/h4-11H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6324 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -5.21182	SlogP: 3.84312	Reactive groups: 0

Topological Properties
Globularity: 0.190903	Sterimol/B1: 3.46856	Sterimol/B2: 4.91525	Sterimol/B3: 5.56574
Sterimol/B4: 7.09234	Sterimol/L: 13.3243

Surface and Volume Properties
Accessible surface: 566.747	Positive charged surface: 326.247	Negative charged surface: 240.501	Volume: 314.5
Hydrophobic surface: 473.884	Hydrophilic surface: 92.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.