MMsINC Database Search


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MMsINC code: MMs01054130

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1c(cccc1C)C)c1cc(ccc1CC)-c1onc(c1)C

InChI:

InChI=1/C20H22N2O3S/c1-5-16-9-10-17(18-11-15(4)21-25-18)12-19(16)26(23,24)22-20-13(2)7-6-8-14(20)3/h6-12,22H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.067 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -5.39827	SlogP: 4.63003	Reactive groups: 0

Topological Properties
Globularity: 0.184035	Sterimol/B1: 2.69261	Sterimol/B2: 3.98423	Sterimol/B3: 5.14309
Sterimol/B4: 8.65006	Sterimol/L: 14.7131

Surface and Volume Properties
Accessible surface: 585.664	Positive charged surface: 327.907	Negative charged surface: 257.757	Volume: 344.125
Hydrophobic surface: 498.722	Hydrophilic surface: 86.942

Pharmacophoric Properties
Hydrogen bond donors: 1	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.