MMsINC Database Search


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MMsINC code: MMs01153354

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)N1CCCC1)c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C20H20N2O2S/c1-14-6-4-9-17-18(14)21-20(24-17)25-13-15-7-5-8-16(12-15)19(23)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7944 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -6.15892	SlogP: 4.93092	Reactive groups: 0

Topological Properties
Globularity: 0.0665329	Sterimol/B1: 2.11188	Sterimol/B2: 3.96704	Sterimol/B3: 6.24278
Sterimol/B4: 7.53399	Sterimol/L: 17.0195

Surface and Volume Properties
Accessible surface: 626.761	Positive charged surface: 392.206	Negative charged surface: 234.555	Volume: 337.625
Hydrophobic surface: 519.602	Hydrophilic surface: 107.159

Pharmacophoric Properties
Hydrogen bond donors: 0	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.