MMsINC Database Search


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MMsINC code: MMs01856312

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

s1cccc1C(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6358 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.38405	SlogP: 4.33452	Reactive groups: 0

Topological Properties
Globularity: 0.0677298	Sterimol/B1: 2.5368	Sterimol/B2: 3.62811	Sterimol/B3: 3.79634
Sterimol/B4: 8.45173	Sterimol/L: 16.6813

Surface and Volume Properties
Accessible surface: 598.68	Positive charged surface: 365.206	Negative charged surface: 233.474	Volume: 341.25
Hydrophobic surface: 489.625	Hydrophilic surface: 109.055

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.