MMsINC Database Search


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MMsINC code: MMs01063725

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1c(cccc1C)C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H22N2O2S/c1-13-6-5-7-14(2)20(13)22-25(23,24)15-10-11-19-17(12-15)16-8-3-4-9-18(16)21-19/h5-7,10-12,21-22H,3-4,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7816 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.74637	SlogP: 4.46428	Reactive groups: 0

Topological Properties
Globularity: 0.190671	Sterimol/B1: 2.50886	Sterimol/B2: 4.339	Sterimol/B3: 6.13499
Sterimol/B4: 6.57234	Sterimol/L: 13.7907

Surface and Volume Properties
Accessible surface: 567.739	Positive charged surface: 372.867	Negative charged surface: 191.586	Volume: 334
Hydrophobic surface: 473.676	Hydrophilic surface: 94.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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.