MMsINC Database Search


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MMsINC code: MMs01042259

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1cc(ccc1)C)c1cc2c(N(C)C(=O)C2(C)C)cc1

InChI:

InChI=1/C20H24N2O3S/c1-6-22(15-9-7-8-14(2)12-15)26(24,25)16-10-11-18-17(13-16)20(3,4)19(23)21(18)5/h7-13H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3809 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.60694	SlogP: 3.46422	Reactive groups: 0

Topological Properties
Globularity: 0.0998088	Sterimol/B1: 2.1356	Sterimol/B2: 2.68983	Sterimol/B3: 6.00996
Sterimol/B4: 7.35125	Sterimol/L: 15.3954

Surface and Volume Properties
Accessible surface: 596.237	Positive charged surface: 367.145	Negative charged surface: 229.092	Volume: 356.25
Hydrophobic surface: 460.543	Hydrophilic surface: 135.694

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.