MMsINC Database Search


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MMsINC code: MMs01063734

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H20N2O2S/c23-25(24,22-12-11-14-5-1-4-8-20(14)22)15-9-10-19-17(13-15)16-6-2-3-7-18(16)21-19/h1,4-5,8-10,13,21H,2-3,6-7,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9235 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -4.68488	SlogP: 3.79801	Reactive groups: 0

Topological Properties
Globularity: 0.0878628	Sterimol/B1: 2.47602	Sterimol/B2: 3.1622	Sterimol/B3: 5.05024
Sterimol/B4: 8.57204	Sterimol/L: 15.0417

Surface and Volume Properties
Accessible surface: 576.996	Positive charged surface: 369.472	Negative charged surface: 202.121	Volume: 328.375
Hydrophobic surface: 495.338	Hydrophilic surface: 81.658

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.