MMsINC Database Search


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MMsINC code: MMs01070751

Type: Neutral
Formula: C₂₀H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(C(C)C)C1CCCCC1)c1cc(ccc1C)-c1onc(c1)C

InChI:

InChI=1/C20H28N2O3S/c1-14(2)22(18-8-6-5-7-9-18)26(23,24)20-13-17(11-10-15(20)3)19-12-16(4)21-25-19/h10-14,18H,5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9765 kcal/mol

Physical Properties
Molecular Weight: 376.521 g/mol	logS: -4.93939	SlogP: 4.69024	Reactive groups: 0

Topological Properties
Globularity: 0.285616	Sterimol/B1: 2.28732	Sterimol/B2: 4.68323	Sterimol/B3: 5.76411
Sterimol/B4: 8.62644	Sterimol/L: 15.1897

Surface and Volume Properties
Accessible surface: 606.759	Positive charged surface: 376.982	Negative charged surface: 229.777	Volume: 363.375
Hydrophobic surface: 512.539	Hydrophilic surface: 94.22

Pharmacophoric Properties
Hydrogen bond donors: 0	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.