MMsINC Database Search


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MMsINC code: MMs01277089

Type: Neutral
Formula: C₁₉H₃₀N₂O₃S

SMILES:

S(=O)(=O)(NC(CC(C)C)C(=O)N1CCC(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H30N2O3S/c1-14(2)13-18(19(22)21-11-9-16(4)10-12-21)20-25(23,24)17-7-5-15(3)6-8-17/h5-8,14,16,18,20H,9-13H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4858 kcal/mol

Physical Properties
Molecular Weight: 366.526 g/mol	logS: -4.59215	SlogP: 2.94652	Reactive groups: 0

Topological Properties
Globularity: 0.184139	Sterimol/B1: 2.31681	Sterimol/B2: 3.55525	Sterimol/B3: 6.3977
Sterimol/B4: 8.69294	Sterimol/L: 14.7572

Surface and Volume Properties
Accessible surface: 606.397	Positive charged surface: 399.185	Negative charged surface: 207.212	Volume: 360.25
Hydrophobic surface: 466.759	Hydrophilic surface: 139.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.