MMsINC Database Search


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MMsINC code: MMs03548657

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N(C(CC)C)C(CC)C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H24N2O2S/c1-5-13(3)19(14(4)6-2)22(20,21)16-11-7-9-15-10-8-12-18-17(15)16/h7-14H,5-6H2,1-4H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.847 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -3.59936	SlogP: 3.8225	Reactive groups: 0

Topological Properties
Globularity: 0.183034	Sterimol/B1: 2.33247	Sterimol/B2: 3.16767	Sterimol/B3: 4.97213
Sterimol/B4: 7.68569	Sterimol/L: 13.5875

Surface and Volume Properties
Accessible surface: 502.28	Positive charged surface: 312.335	Negative charged surface: 186.598	Volume: 311
Hydrophobic surface: 398.251	Hydrophilic surface: 104.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.