MMsINC Database Search


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MMsINC code: MMs01594912

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N(Cc1ccncc1)CC)C=1CCc2c(C=1)cccc2

InChI:

InChI=1/C18H20N2O2S/c1-2-20(14-15-9-11-19-12-10-15)23(21,22)18-8-7-16-5-3-4-6-17(16)13-18/h3-6,9-13H,2,7-8,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2552 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -2.71661	SlogP: 3.48697	Reactive groups: 0

Topological Properties
Globularity: 0.0692367	Sterimol/B1: 2.53117	Sterimol/B2: 2.57338	Sterimol/B3: 4.96883
Sterimol/B4: 6.79185	Sterimol/L: 16.6094

Surface and Volume Properties
Accessible surface: 549.154	Positive charged surface: 356.465	Negative charged surface: 192.688	Volume: 315.375
Hydrophobic surface: 463.75	Hydrophilic surface: 85.404

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.