MMsINC Database Search


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MMsINC code: MMs00496994

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1c1cccnc1)c1ccc(C)c(C)c1C

InChI:

InChI=1/C19H24N2O2S/c1-14-9-10-19(16(3)15(14)2)24(22,23)21-12-5-4-8-18(21)17-7-6-11-20-13-17/h6-7,9-11,13,18H,4-5,8,12H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.509 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -3.67066	SlogP: 4.01826	Reactive groups: 0

Topological Properties
Globularity: 0.109867	Sterimol/B1: 2.82951	Sterimol/B2: 4.95246	Sterimol/B3: 5.57092
Sterimol/B4: 6.1124	Sterimol/L: 13.5877

Surface and Volume Properties
Accessible surface: 521.789	Positive charged surface: 346.495	Negative charged surface: 175.294	Volume: 328.25
Hydrophobic surface: 468.415	Hydrophilic surface: 53.374

Pharmacophoric Properties
Hydrogen bond donors: 0	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.